Highlights of Energy Research and Applications (GERA) Talks @ APS 2019 March Meeting
American Physics Society (APS) March meeting is one of the largest physics meetings in the world. In 2019, it was held in Boston, Massachusetts. More than 10,000 talks were presented in this meeting.
To help the community quickly catch up on the work presented in this meting, Paper Digest Team processed all talk abstracts, and generated one highlight sentence (typically the main topic) for each. Readers are encouraged to read these machine generated highlights / summaries to quickly get the main idea of each talk.
This article is on the talks related to Energy Research and Applications (GERA).
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TABLE : Energy Research and Applications (GERA)
| Title | Authors | Highlight | Session | |
|---|---|---|---|---|
| 1 | Mechanism of water oxidation catalyzed by cobalt-intercalated layered MnO2: confinement and intercalant local ordering | Ning, Jinliang; Furness, James; Zhang, Yubo; Thenuwara, Akila; Remsing, Richard; Klein, Michael; Strongin, Daniel; Sun, Jianwei | In this mechanistic SCAN+rVV10 1,2 study of the oxygen evolution reaction (OER) catalysed by cobalt-intercalated layered MnO 2, we show that confinement effects and local cobalt atomic ordering in the interlayer space can be used to tune the adsorption energies of O, OH, and OOH reaction intermediates and the scaling relationship between them. | Session 1: Catalytic Energy Generation |
| 2 | Photocatalytic oxygen evolution reactivity at surface edges and corners of anatase TiO2 nanoparticles revealed by coupled quantum mechanical and molecular mechanical simulations | Sun, Lixin; Yildiz, Bilge | Unlike early works where four-fold coordinated Ti 4c was attributed to the only reason for active corners and edges, this work shows that Madelung potential, surface relaxation can also be the cause of active surface. | Session 1: Catalytic Energy Generation |
| 3 | Operando studies of carbon removal and contaminants in solid oxide fuel cells | Owrutsky, Jeffrey; Maza, William; Steinhurst, Daniel; Tsoi, Stanislov; Eigenbrodt, Bryan; Walker, Robert | We have developed and used several methods for real-time, operando studies, including infrared emission, near infrared thermal imaging and Raman spectroscopy which are combined with ex situ infrared spectroscopy and mass spectrometry of the products and concurrent electrochemical measurements for comprehensive investigations of the effects of contaminants and remediation approaches. | Session 1: Catalytic Energy Generation |
| 4 | Characterization of Platinum Nanoparticles Utilized in Photocatalytic Hydrogen Synthesis | Boyce, Daniel; Colton, John; Richards, Matthew | We are studying the use of photocatalytic reactions to produce H 2, where a light-absorbing substance acts as a catalyst in shuttling electrons from a donor to protons that are reduced into H 2. | Session 1: Catalytic Energy Generation |
| 5 | First-principles Studies on the Structural and Electronic Modifications of Nitrogen Electrochemical Reduction on Anatase TiO2(101) Surface | Zhang, Yanning; Wu, Tongwei | In this work, we performed systematic density functional theory (DFT) studies on the nitrogen reduction reaction (NRR) mechanisms on both clean and O-decorated TiO 2(101) surfaces at an atomic scale.Our calculation results showed that the Ti 4C,VO2c site most likely serves as the active site for NRR process, and the V O2c-decorated TiO 2(101) surface exhibits outstanding NRR catalytic activity through a mixed mechanism compared with the clean anatase TiO 2(101) surface. | Session 1: Catalytic Energy Generation |
| 6 | Optimizing proton conductivity in alkaline-earth zirconates through defect engineering | Rowberg, Andrew; Weston, Leigh; Van de Walle, Chris | We characterize the bulk properties and study the formation of native and extrinsic point defects. | Session 1: Catalytic Energy Generation |
| 7 | High throughput screening of semiconductor photoelectrodes for renewable hydrogen generation | Campbell, Quinn; Mondschein, Jared; Wang, Haiyu; Seth, Kriti; Fanghanel, Julian; Abruña, Héctor; Gopalan, Venkatraman; Schaak, Raymond; Dabo, Ismaila | We develop a high-throughput screening protocol based on self-interaction-corrected semilocal density-functional theory to identify semiconductor photoelectrodes for hydrogen production. | Session 1: Catalytic Energy Generation |
| 8 | Role of diffusivity in hydrogen evolution reaction | Zeng, Jiang; Li, Leiqiang; Cui, Ping; Perdew, John; Zhang, Zhenyu | Based on first-principles calculations, here we investigate the role of a different physical property, namely, the diffusivity, in hydrogen evolution reaction. | Session 1: Catalytic Energy Generation |
| 9 | Influence of Sr leaching on the catalytic activity of reconstructed SrTiO3 photoelectrodes | Xiong, Yihuang; Dabo, Ismaila | Here, we develop an embedded quantum-mechanical approach using the self-consistent continuum solvation (SCCS) model to predict the relation between electrochemical stability, band alignment, and photocatalytic activity taking into account the long-range polarization of the semiconductor electrode under electrical bias. | Session 1: Catalytic Energy Generation |
| 10 | Adsorption characteristics of small aromatic molecules on silica/Ru(0001) | Sajid, Muhammad; Kaden, William; Kara, Abdelkader | Using DFT with vdW corrections, the models of above-mentioned systems will be presented along with their electronic properties (workfunction, charge transfer etc.). | Session 1: Catalytic Energy Generation |
| 11 | Understanding the role of vacancy-vacancy interaction and hydrogen-hydrogen coupling in hydrogen bonding on MoS2 surfaces | Yu, Liping; Ruzsinszky, Adrienn; Yan, Qimin | In this talk, we will present a microscopic model to understand the effects of vacancy-vacancy interaction and hydrogen-hydrogen coupling. | Session 1: Catalytic Energy Generation |
| 12 | Defect-mediated charge and mass transport in energy materials | Hoang, Khang | In this talk, we introduce a theoretical framework, based on defect physics, to understand changes in the electrical transport mechanism caused by changes in the environment and to explore and design new materials for SOFC applications. | Session 1: Catalytic Energy Generation |
| 13 | Uncovering Biaxial Strain Effect on Nanoparticle Exsolution for Thin-film Perovskites | Wang, Jiayue; Opitz, Alexander; Bliem, Roland; Bowman, William; Yao, Xiahui; Nenning, Andreas; Dimitrakopoulos, Georgios; Waluyo, Iradwikanari; Hunt, Adrian; Gallet, Jean-Jacques; Yildiz, Bilge | In this work, La 0.6Sr 0.4FeO 3-? (LSF64) thin films are employed as model systems and the biaxial strain is introduced by growing LSF64 thin films epitaxially on substrates with different lattice constants. | Session 1: Catalytic Energy Generation |
| 14 | Lithium Electroreduction at Metal/Polymer Interfaces for Lithium Metal Batteries via Atomistic Molecular Dynamics Simulation | Kim, Jeongmin; Miller, Thomas | To establish a molecular understanding of lithium electroreduction, we employ atomistic molecular dynamics simulations to address ion solvation properties and electron-transfer kinetics of electrochemical reactions at a model SEI/metal interface. | Session 2: Electrochemical Interfaces |
| 15 | Ab Initio Molecular Dynamics Study of the Effect of Lithium Salts on Lithium Superoxide Clustering in Lithium-Air Batteries | Crabb, Emily; France-Lanord, Arthur; Leverick, Graham; Shao-Horn, Yang; Grossman, Jeffrey | We are therefore modeling systems of lithium salts and LiO2 molecules in various common solvents such as dimethyl sulfoxide, acetonitrile, and 1,2-dimethoxyethane to examine how the interplay between solvents and salts affects properties such as LiO2 clustering behavior. | Session 2: Electrochemical Interfaces |
| 16 | Operando soft x-ray spectroscopy characterization of interfacial charge transfer in energy materials and catalysis | Guo, Jinghua; Liu, Yi-Sheng | We will overview a number of the experimental studies that successfully revealed the catalytic and electrochemical reactions in real time, e.g. solid (Au or hematite films)/liquid (water) electrochemical interface, Mg-ion batteries, and Li-S batteries. | Session 2: Electrochemical Interfaces |
| 17 | Probing Multiscale Ion Transport and Heterogeneties in High Capacity Battery Materials : From Meso to Micronscale | Nanda, Jagjit | The talk will cover the recent work related to applying x-ray transmission imaging combined with near edge absorption spectroscopy (XANES) to study the evolution of chemical oxidation state of the transition metal (TM) cations accompanied by changes in the particle morphology for lithium-manganese rich NMC cathodes (LMR-NMC). | Session 2: Electrochemical Interfaces |
| 18 | Mapping the Atomistic Structure of the Electrical Double Layer with X-ray Reflectivity and Molecular Dynamics | Harmon, Katherine; Jimenez-Angeles, Felipe; Lee, Sang Soo; Bedzyk, Michael; Olvera de la Cruz, Monica; Fenter, Paul | Here, we present in situ X-ray reflectivity (XR) and resonant anomalous XR (RAXR) results of the atomistic, element-specific structure of the EDL at the interface of a graphene/SiC electrode and aqueous RbCl. | Session 2: Electrochemical Interfaces |
| 19 | Li charge transfer simulation at graphite/solution interface using density functional calculation combined with implicit solvation model | Haruyama, Jun; Ikeshoji, Tamio; Otani, Minoru | Li charge transfer simulation at graphite/solution interface using density functional calculation combined with implicit solvation model | Session 2: Electrochemical Interfaces |
| 20 | Study of Charge Transport Kinetics and Diffusion at Hybrid Perovskite- Liquid Electrolyte Interface by Electrochemical Impedance Spectroscopy | Srivastava, Priya; Bag, Monojit | Here, we have studied the charge transfer at the methylammonium lead tri-iodide (MAPbI3) perovskite-liquid electrolyte interface under the effect of applied bias. | Session 2: Electrochemical Interfaces |
| 21 | Elucidating Electrodeposition Instability at the Solid-solid Interface | Mistry, Aashutosh; Mukherjee, Partha | Here we investigate the electrodeposition dynamics at a solid-solid interface. | Session 2: Electrochemical Interfaces |
| 22 | Time Evolution of Li-ion Battery Electrode Passivation Layer Modification by Synchrotron Radiation | Young, Benjamin; Heskett, David; Woicik, Joseph; Lucht, Brett | We report on observed modification of the solid electrolyte interphase of a lithium-ion battery electrode during prolonged exposure to 4 keV SR. | Session 2: Electrochemical Interfaces |
| 23 | Decomposition of phosphorus-containing additives at a charged NMC surface: atomistic modeling insights | Iddir, Hakim; Garcia, Juan; Tornheim, Adam; Sahore, Ritu; Bloom, Ira; Zhang, Zhengcheng | In the present work, Density Functional Theory is used to gain insights and understanding on experimental results using a potentiostatic hold technique to evaluate cathode/electrolyte reactivity for two families of additives: phosphites and phosphates. | Session 2: Electrochemical Interfaces |
| 24 | Characterization of Electrical Energy Storage Interfaces with Advanced Optical, Electrochemical, and X-ray Probes | Larson, Jonathan; Bechtel, Hans; Crumlin, Ethan; Kostecki, Robert | Here we provide an operational overview, and the advantages of, these cutting-edge characterization techniques for advancing the basic science of electrical energy storage interfaces. | Session 2: Electrochemical Interfaces |
| 25 | Thermodynamic and Mechanical Stability of Crystalline Phases of Li2S2 | Guo, Qing; Lau, Kah Chun; Pandey, Ravindra | In this talk, we considered three phases of crystalline Li2S2 (tetrahedra, triclinic and hexagonal) to investigate their thermodynamic and mechanical stability based on density functional theory. | Session 2: Electrochemical Interfaces |
| 26 | Computational Development of an Artificial Solid Electrolyte Interphase for Rechargeable Multivalent Ion Batteries | Young, Joshua; Smeu, Manuel | In this work, we develop an understanding of this SEI using a computational approach combining DFT and ab initio molecular dynamics (AIMD) simulations. | Session 2: Electrochemical Interfaces |
| 27 | Predicting pseudocapacitive adsorption isotherms through quantum-continuum calculations | KEILBART, NATHAN; Okada, Yasuaki; Higai, Shinichi; Dabo, Ismaila | Predicting pseudocapacitive adsorption isotherms through quantum-continuum calculations | Session 2: Electrochemical Interfaces |
| 28 | Decoding the surface instability of perovskite oxides at the atomic level: Sr segregation in La1-xSrxMnO3±? in SOFC electrodes | Hess, Franziska; Yildiz, Bilge | We find the clean LSM(001) surface to be unstable and prone to reconstructions and defect segregation. | Session 2: Electrochemical Interfaces |
| 29 | Facet dependent cation segregation in layered lithium transition-metal oxide cathode materials | Iddir, Hakim; Garcia, Juan; bareño, Javier; Chen, Guoying; Croy, Jason | In the present work, we propose a facet dependent TM segregation/phase-change mechanism to explain observed experimental results. | Session 3: Energy Storage: Cathodes and Supercapacitors |
| 30 | LiFePO4-Carbon Nanofiber Composite Cathodes for Li-ion Batteries | Adepoju, Adewale; Williams, Quinton | LiFePO4-Carbon Nanofiber Composite Cathodes for Li-ion Batteries | Session 3: Energy Storage: Cathodes and Supercapacitors |
| 31 | First principles theory of unanticipated electron transfers in new organic energy-storage materials: application to phenothiazine-based polymer cathodes. | Tader, Mariel; Peterson, Brian; Abruña, Héctor; Fors, Brett; Arias, Tomas | To explain the observed limits to the charge capacity of PT-DMPD, a phenothiazine-based organic material, we utilize recently developed Joint Density Functional Theory (JDFT) methods to study electron transfer (redox) events. | Session 3: Energy Storage: Cathodes and Supercapacitors |
| 32 | Electrogenerated Hexacyanoferrate Thin Films for Battery Applications | Rensmo, Else Amanda; Joffre, Scott; Hampton, Jennifer | Electrogenerated Hexacyanoferrate Thin Films for Battery Applications | Session 3: Energy Storage: Cathodes and Supercapacitors |
| 33 | Structural, Electronic, and Magnetic Properties of Li1+xMn2O4 Based on First-Principles Calculations | Park, Jinseon; Yoon, Mina | In this study, we identified global/local minimum structures of Li1+xMn2O4 spinels by using a global structure optimization algorithm coupled with first-principles calculations, and further characterized their basic electronic and magnetic properties, as well as their relative structural stabilities under external perturbations. | Session 3: Energy Storage: Cathodes and Supercapacitors |
| 34 | Structural mechanisms in complex oxides enabling high-rate lithium-ion energy storage | Griffith, Kent; Wiaderek, Kamila; Cibin, Giannantonio; Marbella, Lauren; Grey, Clare | We show that complex niobium tungsten oxides with frustrated polyhedral arrangements and dense ?m-scale particle morphologies can rapidly and reversibly intercalate large quantities of lithium. | Session 3: Energy Storage: Cathodes and Supercapacitors |
| 35 | Study of Structural Transitions, Jahn-Teller Distortion, Cyclability, and Specific Energy in P2-type NaxMO2 Na-ion Battery Cathodes | Rexhausen, William; Garg, Uma; Smith, Nathaniel; Harris, Joshua; Qu, Deyang; Guptasarma, Prasenjit | Here, we report relationships between crystal structure and properties in the Na x MO 2 ( M=transition metal) family of layered metal-oxide battery cathodes. | Session 3: Energy Storage: Cathodes and Supercapacitors |
| 36 | Modeling of 2D Materials for Sustainable Energy Storage: Opportunities and Challenges | Sharma, Vidushi; Ghatak, Kamalika; Datta, Dibakar | We find that with controlled defect, we can achieve a maximum storage capacity of approximately 1675 for LIBs. | Session 3: Energy Storage: Cathodes and Supercapacitors |
| 37 | Impact of Hybridization and Correlations on Transition-Metal Valence and Oxygen Redox in Li-ion Battery Cathode Materials | Lee, Ilkyu; Jia, Chunjing; Moritz, Brian; Devereaux, Thomas | By gaining insight into crucial features that are identified with such processes, we aim to have a greater understanding of the fundamental physics of Li-ion cathode materials, in the hopes of predicting novel, better performing Li-ion compounds. | Session 3: Energy Storage: Cathodes and Supercapacitors |
| 38 | Advanced characterization of high-capacity electrodes with x-ray Compton scattering | Hafiz, Hasnain; Barbiellini, Bernardo; Suzuki, Kosuke; Houchins, Gregory; Sakurai, Hiroshi; Bansil, Arun; Viswanathan, Venkatasubramanian | Our study gives insight into how we can obtain a faithful reconstruction of the redox orbitals using the Compton scattering technique. | Session 3: Energy Storage: Cathodes and Supercapacitors |
| 39 | Theoretical understanding of oxygen redox feature observed on RIXS map of battery cathode materials | Abate, Iwnetim; Jia, Chunjing; Moritz, Brian; Toney, Michael; Devereaux, Thomas; Pemmaraju, Sri Chaitanya Das | We aim to shed light on the physics of cathode materials and suggest design schemes for cathodes with exceptional capacity. | Session 3: Energy Storage: Cathodes and Supercapacitors |
| 40 | Impact of Humidity on the Mobility of an Ionic Liquid Confined in Ti3C2TX MXene | Osti, Naresh; Thompson, Matthew; Van Aken, Katherine; Alhabeb, Mohamed; Tyagi, Madhusudan; Keum, Jong; Cummings, Peter; Gogotsi, Yury; Mamontov, Eugene | Here, as an effort to overcome the high voltage limitation, and to provide a guidance for the development of most robust energy storage systems in the future, we have investigated the microscopic dynamics of a RTIL, [EMIm +][Tf 2N -], confined in a Ti 3C 2T X MXene. | Session 3: Energy Storage: Cathodes and Supercapacitors |
| 41 | Symmetrical supercapcitors with ?-MnO2 nanorods/carbon nanofiber (CNF) composite as electrode material | Talakonda, Prasada Rao; Kumar, Ajay; Naik, Vaman; Naik, Ratna | ?-MnO 2/CNF (0-5 wt%) nanocomposites were synthesized using a co-precipitation method. | Session 3: Energy Storage: Cathodes and Supercapacitors |
| 42 | Flexible supercapacitors with vertically aligned multiwalled carbon nanotubes (MWCNT) directly synthesized on a metal foil. | De Silva, Thushani; Damery, Cole; Karunanithy, Robinson; Alkhaldi, Rana; Patil, Prasanna; Wasala, Milinda; Sivakumar, Pooplasingam; Talapatra, Saikat | We will present the results of our investigation on all solid-state flexible supercapacitors using MWCNT directly grown on ultrathin Inconel foil. | Session 3: Energy Storage: Cathodes and Supercapacitors |
| 43 | Metal Organic Framework high performance supercapacitors fabricated by electrophoretic deposition | Amir, Fatima; Nguyen, Darien | In this work, we report the fabrication of the MOF Ni 3(2,3,6,7,10,11-hexaaminotriphenylene) 2 (Ni 3(HITP) 2) supercapacitor’ electrodes using electrophoretic deposition. | Session 3: Energy Storage: Cathodes and Supercapacitors |
| 44 | Nuclear Magnetic Resonance Investigation of Lithium Ion Transport in a Highly Conducting Solid Polymer Electrolyte: The Enabling Effect of High Salt Concentration | Bhattacharyya, Sahana; Garaga, Mounesha; Greenbaum, Steven; Widstrom, Matthew; Kofinas, Peter | Nuclear Magnetic Resonance Investigation of Lithium Ion Transport in a Highly Conducting Solid Polymer Electrolyte: The Enabling Effect of High Salt Concentration | Session 4: Energy Storage: Electrolytes and Ionic Conductors |
| 45 | Computational and experimental investigation of Na4P2S6 as a promising solid electrolyte material for sodium metal batteries | Li, Yan; Holzwarth, Natalie A; Hood, Zachary | Examining the experimental results, we have extended previous computational work 2 on this material to further understand its structural, conductivity, and interface properties. | Session 4: Energy Storage: Electrolytes and Ionic Conductors |
| 46 | First-principles prediction of potentials and space-charge layers in all-solid-state batteries | Swift, Michael; Qi, Yue | We present a fully first-principles-informed model of potential profiles in SSBs and apply the model to the Li/LiPON/Li xCoO 2 system. | Session 4: Energy Storage: Electrolytes and Ionic Conductors |
| 47 | Structural Characterization of a Solid Electrolyte for 3D Microbatteries | Clarkson, David; Garaga, Mounesha; Greenbaum, Steven; Lifshitz, Moran; Cohen, Elazar; Golodnitsky, Diana | Using EPD, we prepared a novel composite polymer-in-ceramic electrolyte composed of 87% lithium aluminum germanium phosphate (Li1.5Al0.5Ge1.5(PO4)3, LAGP), 13% polyethyleneimine (LAGP-PEI), saturated by LiI salt to produce high concentrations of mobile Li+ and I- ions. | Session 4: Energy Storage: Electrolytes and Ionic Conductors |
| 48 | Sol-gel synthesis of a Fe-doped cubic phase Li7La3Zr2O12 Solid State Electrolyte | Pulido, Andres; Tan, Mai; Marinero, Ernesto | In this work a sol-gel method is used to synthesize Fe-doped LLZO (Li 7-3xFe xLa 3Zr 2O 12), wherein a low calcination temperature of 700°C in air is used. | Session 4: Energy Storage: Electrolytes and Ionic Conductors |
| 49 | Theoretical modelling of lithium environment in composite solid electrolyte batteries investigated through x-ray absorption near edge spectroscopy | Been, Emily; Shi, Feifei; Pemmaraju, Sri Chaitanya Das; Cui, Yi; Devereaux, Thomas | Theoretical modelling of lithium environment in composite solid electrolyte batteries investigated through x-ray absorption near edge spectroscopy | Session 4: Energy Storage: Electrolytes and Ionic Conductors |
| 50 | Effects of solvent-salt charge-transfer complexes on oxidative stability of Li-ion battery electrolytes | Fadel, Eric; Faglioni, Francesco; Samsonidze, Georgy; Molinari, Nicola; Merinov, Boris; Goddard, William; Grossman, Jeffrey; Mailoa, Jonathan; Kozinsky, Boris | Using computational tools, we present new insights into the oxidation mechanism that governs stability of multi-component polymer and liquid electrolytes. | Session 4: Energy Storage: Electrolytes and Ionic Conductors |
| 51 | The Role of Ion Correlation on Transport Properties of Concentrated Ionic Liquids for Battery Electrolytes | Molinari, Nicola; Mailoa, Jonathan; Craig, Nathan; Christensen, Jake; Kozinsky, Boris | The approach we use enables us to explain the concentration-driven trends in ionic conductivity and transference numbers, and is generally able to correctly capture the transport physics of highly-correlated systems such as concentrated electrolytes. | Session 4: Energy Storage: Electrolytes and Ionic Conductors |
| 52 | First-Principles Replica Monte Carlo Sampling of Dopant Disorder in Solid Electrolyte | Kasamatsu, Shusuke; Sugino, Osamu | In this work, we harness the power of modern-day supercomputers and perform thermodynamic sampling of dopant placement in BaZrO 3 by directly combining first-principles calculations and the replica exchange Monte Carlo method. | Session 4: Energy Storage: Electrolytes and Ionic Conductors |
| 53 | Polyethylene oxide-Li7La3Zr2O12 composite solid-state electrolyte for advanced Li-ion batteries (LIBs) | Bashiri, Parisa; Talakonda, Prasada Rao; Naik, Vaman; Nazri, Gholamabbas; Naik, Ratna | We show that the addition of LLZO (20 wt%) and EC (20 wt%) increases the ionic conductivity of PEO-LLZO composite electrolyte by an order of magnitude, lowers the activation energy from 0.6 eV to 0.5 eV, and maintains a high voltage stability (5 V). | Session 4: Energy Storage: Electrolytes and Ionic Conductors |
| 54 | Investigate the mobility of Lithium-sulfur batteries via ab initio molecular dynamic with external force | Gao, Guoping | For this purpose, we have developed a new molecular dynamic method with external force applied on the Li atom to investigate the mobility. | Session 4: Energy Storage: Electrolytes and Ionic Conductors |
| 55 | Design principles for multicomponent solid electrolytes for lithium metal anodes | Ahmad, Zeeshan; Hafiz, Hasnain; Viswanathan, Venkat | Here, we focus on design principles for ionic transport in multicomponent solid electrolytes, either artificially created or naturally generated at the electrode-electrolyte interface. | Session 4: Energy Storage: Electrolytes and Ionic Conductors |
| 56 | Effect of lattice flexibility and ion-ion interactions on transport in superionic conductors | Wang, Jiuling; Ding, Jingxuan; Delaire, Olivier; Arya, Gaurav | Here, we use ab-initio and classical molecular dynamics (MD) simulations to study the diffusion of Ag + ions in AgCrSe 2, a common SIC. | Session 4: Energy Storage: Electrolytes and Ionic Conductors |
| 57 | The Hierarchical Structure of Nanoporous Carbon Electrode Materials Elucidated by Water Sorption: a Comparison of Multiple Structural Models | Espitia, Jose; Banuelos, Jose | We present models to reproduce the SANS data, consisting of subnanometer pores as well as mesopores. | Session 5: Energy Storage: Li Ion Batteries |
| 58 | Achieving Fast kinetics and enhanced Li storage capacity for Ti3C2O2 by intercalation of quinone molecules | Siriwardane, Edirisuriya; Demiroglu, Ilker; Sevik, Cem; Çakir, Deniz | In this work, we demonstrated that high Li storage capacity and fast kinetics are achieved for Ti 3C 2O 2 by preintercalating organic molecules C 6H 4O 2 and C 6F 4O 2. | Session 5: Energy Storage: Li Ion Batteries |
| 59 | Direct-write Lithiation of Silicon Using a Focused Ion Beam of Li+ | McGehee, William; Strelcov, Evgheni; Oleshko, Vladimir; Soles, Christopher; Zhitenev, Nikolai; McClelland, Jabez | We report progress in developing Li + focused ion beams (FIB) as a novel probe for exploring nanoscale electrochemistry in battery-relevant materials. | Session 5: Energy Storage: Li Ion Batteries |
| 60 | Machine Learning the Energy Storage Materials. | Joshi, Rajendra; Barone, Veronica; Eickholt, Jesse; Peralta, Juan | In this work, we show how machine learning can be applied to energy storage materials. | Session 5: Energy Storage: Li Ion Batteries |
| 61 | Structure-Property of Li-S Nanoparticles via Molecular Dynamics Simulation | Lau, Kah Chun; Li, Ying; Romero, Nichols | Our MD simulations show that, among the four structures we constructed for Li 2S 8 nanoparticles, the core-shell structure is the most thermodynamically stable one during the charging (delithiation) process. | Session 5: Energy Storage: Li Ion Batteries |
| 62 | Chemo-mechanical modeling of defective graphene for energy storage in Lithium-Ion Battery | Sharma, Vidushi; Datta, Dibakar | In this work, we have primarily used grand canonical Monte Carlo and molecular dynamics (GCMC-MD hybrid) to model complete charge and discharge profiles of DG varying from single layer to multilayered systems. | Session 5: Energy Storage: Li Ion Batteries |
| 63 | First-Principles Study of Lithiation of Type I Ba-Doped Silicon and Germanium Clathrates | Peng, Xihong; Dopilka, Andrew; Wei, Qun; Chan, Candace | First-Principles Study of Lithiation of Type I Ba-Doped Silicon and Germanium Clathrates | Session 5: Energy Storage: Li Ion Batteries |
| 64 | Linear stability analysis of time-dependent electrodeposition in charged porous media | Khoo, Edwin; Zhao, Hongbo; Bazant, Martin | We study the linear stability analysis of time-dependent electrodeposition in a charged porous medium flanked by a pair of planar metal electrodes. | Session 5: Energy Storage: Li Ion Batteries |
| 65 | Developments in X-ray full-field nano-tomography at the Advanced Photon Source for in situ characterization of battery and fuel cells | De Andrade, Vincent; Bean, Sunil; Wojcik, Michael; De Carlo, Francesco; deriy, alex | This presentation will give an overview of in situ experiments on batteries with different kind of cells, as well as our efforts for characterizing low-Z material like Li oxide, black carbon or polymers. | Session 5: Energy Storage: Li Ion Batteries |
| 66 | Tailoring storage capacity and ion kinetics in Ti2CO2/graphene heterostructures by functionalization of graphene | Cakir, Deniz; Sevik, Cem | Using first-principles calculations, we evaluated the electrochemical performance of heterostructures made of Ti2CO2 and chemically modified graphene for Li batteries. | Session 5: Energy Storage: Li Ion Batteries |
| 67 | Lithium Interaction with Graphene Materials at Finite Temperature | Shaidu, Yusuf; Kucukbenli, Emine; de Gironcoli, Stefano | In order to understand the nature of Li interactions with all carbon materials rather than single layer graphene, we are developing an artificial-neural-network based lithium-carbon interaction potential employing Behler and Parrinello symmetry functions[2] as structural descriptors. | Session 5: Energy Storage: Li Ion Batteries |
| 68 | Simulated studies of Li-Mn-O hetersotructured nanoparticles on lithiation | Ngoepe, Phuti; Hlungwani, Donald; Ledwaba, Raesibe | Simulated studies of Li-Mn-O hetersotructured nanoparticles on lithiation | Session 5: Energy Storage: Li Ion Batteries |
| 69 | Probing Electrical Degradation of Lithium Ion Battery Electrodes with Nanoscale Resolution | Kim, Seong Heon; Park, Seong Young; Jung, Heechul | In this study, we probed the electrical degradation of LIB electrodes with nanoscale resolution via quantitative and comparative scanning spreading resistance microscopy (SSRM). | Session 5: Energy Storage: Li Ion Batteries |
| 70 | TiSe2 as a Cathode for Multivalent Ion Batteries | Smeu, Manuel; Juran, Taylor | In this computational study, we investigate the intercalation of TiSe 2 with several mono/multivalent ions from the following metal anodes: Li, Na, Mg, Ca, Zn, and Al (with a particular focus on Ca-ion). | Session 5: Energy Storage: Li Ion Batteries |
| 71 | Infrared Imaging of Batteries During Charging by Magnetic Augmented Rotational System (MARS) | Alqarni, Laila; Danthi Shivaram, Vishwas; Panchhi, Navjot; due, Shuang; See Chow, Tien; Nuggehalli M, Ravindra | In our study, we use Infrared Thermography (IT) to monitor, map and interpret the thermal behavior of batteries during charging/discharging with the electromagnetic contactless gear system that charges the batteries (Magnetic Augmented Rotation System-MARS). | Session 5: Energy Storage: Li Ion Batteries |
| 72 | GERA Business Meeting | GERA Business Meeting | Session 6: GERA Business Meeting | |
| 73 | Hybrid functional studies of electronic properties of Cu2MgSnS4 (CMTS) for photovoltaics | Tse, Kin Fai; Wong, Man Hoi; Zhu, Junyi | In this work, we examine the electronic properties of CMTS using HSE06 functional, our results shows 1) a general increase in formation energy in most defects except Mg Sn in CMTS, mainly due to the change of ground state structure, 2) qualitative similarity of defect thermodynamics and electronic properties in CMTS to CZTS and 3) identified Cu Mg as the main contribution to p-type carrier. | Session 7: Photovoltaics — Solar Energy Conversion |
| 74 | First-principles structural studies of polythiophene isomeric systems | Mintmire, John | We have carried out first-principles, density functional simulations for the electronic structure and total energy of a range of polythiophene systems using Gaussian-function-based orbitals in a band structure approach using helical symmetry. | Session 7: Photovoltaics — Solar Energy Conversion |
| 75 | A New Family of Plasmonic Photocatalysts without Noble Metals | Wan, Dongyang; Yan, Bixing; Wang, Xiao; Venkatesan, Thirumalai | This study demonstrates a generic approach to create a family of IPP and validates the solar energy absorption of intrinsic plasmon as an additional knob to enchance the photocatalytic efficiency. | Session 7: Photovoltaics — Solar Energy Conversion |
| 76 | Influence of microstructure on resistance, photovoltaic response and piezoelectric voltage of Colemanite | Chatterjee, Chandrima; Roy Bardhan, Bhaskar | Influence of microstructure on resistance, photovoltaic response and piezoelectric voltage of Colemanite | Session 7: Photovoltaics — Solar Energy Conversion |
| 77 | Inexpensive Solar Tracking for Developing Regions | Parks, Beth | Inexpensive Solar Tracking for Developing Regions | Session 7: Photovoltaics — Solar Energy Conversion |
| 78 | Simulation-Optimized ZnSxSe1-x Contacts on Si for Photovoltaic Carrier-Selective Contacts | Glaudell, Rebecca; Atwater, Harry | Simulation-Optimized ZnSxSe1-x Contacts on Si for Photovoltaic Carrier-Selective Contacts | Session 7: Photovoltaics — Solar Energy Conversion |
| 79 | Modeling of PV/TPV devices using analytical solution of generalized Shockley – Queisser model | Sergeev, Andrei; Hier, Harry; Waits, Christopher | We discuss analysis of experimental characteristics and optimization of PV/TPV devices based on gSQ solution. | Session 7: Photovoltaics — Solar Energy Conversion |
| 80 | Density Functional Theory calculations of optical properties of Hybrid Halide Perovskite Bio-Solar Cells | Das, Subhabrata; Barbiellini, Bernardo; SOMASUNDARAN, Ponisseril; Renugopalakrishnan, Venkatesan | Based on ab-initio density functional theory (DFT) calculations, we studied the interfacing of the ETL layer, bacteriorhodopsin (bR) protein with Methylammonium lead triiodide CH 3NH 3PbI 3 based organic-inorganic hybrid perovskite to fabricate Perovskite Biosolar Cells, which demonstrated a high ambient stability and an optical bandgap extending into the visible range. | Session 7: Photovoltaics — Solar Energy Conversion |
| 81 | The Influence of Imperfect Band-edges on the Maximum Efficiency of a Solar Cell | Wong, Joeson; Omelchenko, Stefan; Atwater, Harry | In this work, we utilize optoelectronic reciprocity relations to develop a modified detailed balance limit of solar cells with imperfect band-edges. | Session 7: Photovoltaics — Solar Energy Conversion |
| 82 | Heterocyclic halides as passivating layer improves photovoltaic properties and intrinsic stability in perovskite solar cells | Salado, Manuel; Jodlowski, Alexander D.; Roldan-Carmona, Cristina; de Miguel, Gustavo; Kazim, Samrana; Nazeeruddin, Mohammad Khaja; Ahmad, shahzada | In this work, we present the utilization of a passivation layer, which protect the perovskite layer from atmospheric attack. | Session 7: Photovoltaics — Solar Energy Conversion |
| 83 | An ab-initio study of water interactions in the hybrid perovskite MAPbI3 | Kakekhani, Arvin; Rappe, Andrew | Here, using density functional theory (DFT) simulations, and taking MAPbI 3 as our case study, we investigate the nature of water interactions in hybrid perovskite MAPbI 3. | Session 7: Photovoltaics — Solar Energy Conversion |
| 84 | Synthesis and optoelectronic properties of Perovskite nanowire | Rahman, Atikur; M. A., Gokul | We have developed a simple solution based synthesis method of CsPbI3 nanowire. | Session 7: Photovoltaics — Solar Energy Conversion |
| 85 | A density functional theory study (GGA+U) of the electronic and optical properties of Sn doped acanthite Cu2S | Barman, Sajib; Huda, Muhammad | We have showed that Sn doping in this structure is even thermodynamically more favorable. | Session 7: Photovoltaics — Solar Energy Conversion |
| 86 | Screening of Metallic Single-Replacements for Lead-free Perovskites with Intrinsic Photovoltaic Functionalities | Zhang, Clark; Luo, Xuan | Screening of Metallic Single-Replacements for Lead-free Perovskites with Intrinsic Photovoltaic Functionalities | Session 7: Photovoltaics — Solar Energy Conversion |
| 87 | Battery alternative: Harvesting energy from vibrations | Gikunda, Millicent; Thibado, Paul | Here, I will discuss the relationship between the energy barrier which separates the two lowest energy configurations to strain and height of the ripple and model the ripple curvature inversion dynamic due to thermal energy using Langevin’s equation for freestanding graphene. | Session 8: Recent Advances in Energy Conversion Devices |
| 88 | Efficiency Optimization in a Simple Mathematical Model of Underground Thermal Energy Storage | Carlsson, Anders | The goal of this study is to develop general explicit relationships for the system efficiency in terms of basic systems parameters, within a highly idealized model of UTES. | Session 8: Recent Advances in Energy Conversion Devices |
| 89 | Using Piezoelectric Generator to Estimate Energy Harvesting with Graphene | Harerimana, Ferdinand; Thibado, Paul | To understand power output from such device, we conduct experimental studies on a hand-shakable piezoelectric device. | Session 8: Recent Advances in Energy Conversion Devices |
| 90 | Visible-light-enhanced Mechanical Energy Harvesting using Polarization-Graded InGaN Nanorod Piezoelectric Nanogenerators | Wong, Sheng Shong; Lin, Chun-Yeh; Tsai, Shu-Ju; Wu, Chung-Lin | Here we proposed a vertically integrated nanogenerator (VING) with polarization-graded InGaN nanorods have high output voltage/current (~3V/~100 nA) and can be further increased under red and green light illumination, totally avoid the disaster of screen effect. | Session 8: Recent Advances in Energy Conversion Devices |
| 91 | Maximum Thermal Insulation by Nanoporous, Particulate Materials | Ruckdeschel, Pia; Philipp, Alexandra; Retsch, Markus | In this contribution, we use structurally well-defined hollow silica nanoparticles to elaborate the minimum thermal conductivity achievable with this sort of particulate material. | Session 8: Recent Advances in Energy Conversion Devices |
| 92 | Reversing Thermal Equilibration by Differential Magneto-Thermal Force | Luo, Weili; Huang, Jun; Smalley, Darian; Liu, T. S. | In this work, we discuss the fulfilment of the requirements for this force and the experiment to verify it. | Session 8: Recent Advances in Energy Conversion Devices |
| 93 | Development of Thermoacoustic Arrays for Power. | Symko, Orest; Ahn, Seo Young | Development of Thermoacoustic Arrays for Power. | Session 8: Recent Advances in Energy Conversion Devices |
| 94 | Electronic, Magnetic and Magnetocaloric Properties of Hole-Doped La2MnFeO6 and their Potential for Magnetic Refrigeration | Gauvin-Ndiaye, C.; Tremblay, Andre-Marie; Nourafkan, Reza | Based on this insight, we use ab initio, mean-field and Monte-Carlo calculations to propose two materials with promising magnetocaloric properties. | Session 8: Recent Advances in Energy Conversion Devices |
| 95 | Photoelectrochemical water splitting systems for the sustainable growth of hydrogenotroph biomass | Tossi, Camilla; Hällström, Lassi; See, Erich; Lienemann, Michael; Pitkänen, Juha-Pekka; Nappa, Marja; Blomberg, Peter; Jäntti, Jussi; Penttilä, Merja; Tittonen, Ilkka | We developed a PEC cell equipped with a bioreactor, demonstrating the growth of a Rhodococcus Opacus population with forced electrolysis over the span of several days: the present focus is on the engineering progress of the working electrode, a stack of semiconductor thin films with noble metal co-catalyst nanoparticles, to match both the durability and the solar-to-hydrogen efficiency necessary to the self-sustainability of the system. | Session 8: Recent Advances in Energy Conversion Devices |
| 96 | Density functional theory study of water splitting on ZnO catalyst adsorbed on Graphene Oxide | Perera, Duwage; Rasaiah, Jayendran | We discuss results from density functional theory (DFT) calculations of water splitting on ZnO surfaces using the hybrid B3LYP exchange functional and the 6-311G basis sets. | Session 8: Recent Advances in Energy Conversion Devices |
| 97 | Synthesis of Zn-doped MoS2-graphene heterostructure for efficient water splitting | HOSSAIN, MD DELOWAR; Luo, Zhengtang | Here we report new type of 2D heterostructures which show superior electrochemical performance towards both hydrogen and oxygen evolution reaction. | Session 8: Recent Advances in Energy Conversion Devices |
| 98 | Engineered Photo-electrochemical Properties of Nano-Structured SnO2 | Kerrami, Zineb | In the present study, photo-electrochemical properties of SnO2 Thin-film have been examined using first principles calculation. | Session 8: Recent Advances in Energy Conversion Devices |
| 99 | Close Space Sublimation Synthesis and Photoelectrochemical Efficiency of Vertical Tin Disulfide (SnS2) Nanoflake Photoanodes | Giri, Binod; Rao, Pratap | In this work, vertically aligned 2D SnS 2 nanoflakes were grown directly on FTO-glass substrates using a scalable close space sublimation (CSS) method. | Session 8: Recent Advances in Energy Conversion Devices |
| 100 | 2D Photocatalysts on GaN Nanowires | Kong, Xianghua; Kang, Dawei; Zhou, Baowen; Mi, Zetian; Guo, Hong | We report an investigation of solar fuel generation using defect-free GaN nanowires as linker between planar Si wafer and 2D photocatalyst MoS 2, focusing on the modeling side [1]. | Session 8: Recent Advances in Energy Conversion Devices |
| 101 | Stanford R. Ovshinsky Sustainable Energy Fellowship Talk: Photonic structures for solar concentrators and photovoltaic modules | Ferry, Vivian | We will show how the design of the spectrally-selective mirror changes for different luminophore properties, as well as the design of back mirrors based on gradient metasurfaces to steer light toward the edges. | Session 9: Recent Advances in Materials and Devices for Energy Generation and Storage |
| 102 | Ultralow Thermal Conductivity Materials for Thermoelectric Device Applications | Parker, David | Ultralow Thermal Conductivity Materials for Thermoelectric Device Applications | Session 9: Recent Advances in Materials and Devices for Energy Generation and Storage |
| 103 | Recent Advances towards the Development of an Aqueous Direct Solar Battery | Podjaski, Filip; Kröger, Julia; Gouder, Andreas; Lotsch, Bettina | We herein present approaches that address these issues and present our work on hybrid material solutions for full aqueous solar batteries. | Session 9: Recent Advances in Materials and Devices for Energy Generation and Storage |
| 104 | Power generation from direct conversion of infrared radiation from a thermal source. | Davids, Paul; Shank, Joshua; Kirsch, Jared; Starbuck, Andrew; Jarecki, Robert; Peters, David | In this talk, we will describe a new photo-thermoelectric conversion device that consists of a large-area nanoantenna-coupled metal-oxide-silicon (MOS) tunnel diode that directly converts infrared radiation into electrical power. | Session 9: Recent Advances in Materials and Devices for Energy Generation and Storage |
| 105 | Advanced Materials for Energy Storage | Crabtree, George | Using new approaches for simulation and characterization at the atomic and molecular level, these materials can now be designed from the bottom up, atom-by-atom and molecule-by-molecule, where each atom or molecule plays a prescribed role in producing targeted overall materials behavior. | Session 9: Recent Advances in Materials and Devices for Energy Generation and Storage |