A Multi-Paradigm Computational Model of Materials Electrochemical Reactivity for Energy Conversion and Storage

作者: Matias A Quiroga , Alejandro A Franco , None

DOI: 10.1149/2.1011506JES

关键词:

摘要: In this paper we report a new multi-paradigm modeling approach devoted to the investigation of electrochemical reactivity materials in electrodes for energy conversion or storage applications. The couples an atomistically-resolved Kinetic Monte Carlo (KMC) module describing kinetics active material, with continuum modules reactants transport at material/electrolyte nanoscopic interface (electrochemical double layer region) and along mesoscale electrode thickness. KMC is developed by extending so-called Variable Step Size Method (VSSM) algorithm (called here Electrochemical-VSSM) constitutes first VSSM extension reported so far which allows calculating potential as function imposed current density. can be parameterized activation energies calculated from Density Functional Theory (DFT), thanks coupling modules, it describes conditions. This us study how surface morphology (e.g. distribution inactive sites, size material particle, etc.) impacts performance electrode. As application example, computational Oxygen Reduction Reaction (ORR) Pt(111)-based Polymer Electrolyte Membrane Fuel Cell (PEMFC) cathode. © Author(s) 2015. Published ECS. open access article distributed under terms Creative Commons Attribution 4.0 License (CC BY, http://creativecommons.org/licenses/by/4.0/), permits unrestricted reuse work any

参考文章(39)
Vladimir P. Zhdanov, Simulations of processes related to H2–O2 PEM fuel cells Journal of Electroanalytical Chemistry. ,vol. 607, pp. 17- 24 ,(2007) , 10.1016/J.JELECHEM.2006.09.003
Shimshon Gottesfeld, Tom A. Zawodzinski, POLYMER ELECTROLYTE FUEL CELLS. Advances in Electrochemical Science and Engineering, Volume 5. pp. 195- 301 ,(1997) , 10.1002/9783527616794.CH4
Xiaohai Li, Timothy O. Drews, Effendi Rusli, Feng Xue, Yuan He, Richard Braatz, Richard Alkire, Effect of Additives on Shape Evolution during Electrodeposition I. Multiscale Simulation with Dynamically Coupled Kinetic Monte Carlo and Moving-Boundry Finite-Volume Codes Journal of The Electrochemical Society. ,vol. 154, ,(2007) , 10.1149/1.2434686
David A. Harrington, Simulation of anodic Pt oxide growth Journal of Electroanalytical Chemistry. ,vol. 420, pp. 101- 109 ,(1997) , 10.1016/S0022-0728(96)04813-9
Kan-Hao Xue, Trong-Khoa Nguyen, Alejandro A. Franco, Impact of the Cathode Microstructure on the Discharge Performance of Lithium Air Batteries: A Multiscale Model Journal of The Electrochemical Society. ,vol. 161, ,(2014) , 10.1149/2.002408JES
Daniel Eberle, Birger Horstmann, Oxygen Reduction on Pt(111) in Aqueous Electrolyte: Elementary Kinetic Modeling Electrochimica Acta. ,vol. 137, pp. 714- 720 ,(2014) , 10.1016/J.ELECTACTA.2014.05.144
Matias A Quiroga, Kan-Hao Xue, Trong-Khoa Nguyen, Michał Tułodziecki, He Huang, Alejandro A Franco, None, A Multiscale Model of Electrochemical Double Layers in Energy Conversion and Storage Devices Journal of The Electrochemical Society. ,vol. 161, ,(2014) , 10.1149/2.029408JES
Luiz Fernando L. Oliveira, Christian Jallut, Alejandro A. Franco, A multiscale physical model of a polymer electrolyte membrane water electrolyzer Electrochimica Acta. ,vol. 110, pp. 363- 374 ,(2013) , 10.1016/J.ELECTACTA.2013.07.214