作者: Matias A Quiroga , Alejandro A Franco , None
DOI: 10.1149/2.1011506JES
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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