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First‐Principles Molecular Dynamics Study of Carbon Corrosion in PEFC Catalyst Materials
Author(s) -
Holby E. F.
Publication year - 2016
Publication title -
fuel cells
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.485
H-Index - 69
eISSN - 1615-6854
pISSN - 1615-6846
DOI - 10.1002/fuce.201600012
Subject(s) - durability , corrosion , catalysis , materials science , molecular dynamics , graphene , electrochemistry , carbon fibers , kinetic energy , metal , kinetics , electrochemical energy conversion , chemical engineering , chemical physics , nanotechnology , chemistry , computational chemistry , composite material , composite number , metallurgy , electrode , organic chemistry , physics , quantum mechanics , engineering
Carbon corrosion plays an important role in ORR catalyst durability for both Pt‐based catalysts as well as Pt group metal‐free (PGM‐free) catalysts. This corrosion process is attributed to CO 2 generation during one of several probable, kinetically controlled electrochemical reactions. Previous relative stability studies considered only thermodynamic formation energy and thus do not include the kinetic nature of the carbon corrosion mechanism. In this manuscript, a model for electron beam damage utilizing first‐principles molecular dynamics is applied to the understanding of how defects and surface species may affect the durability and corrosion susceptibility of graphene support structures at the atomic scale. Based on the outcomes of these studies, the calculated knock‐on displacement threshold energy is hypothesized to be a computationally accessible durability descriptor sensitive to kinetics of C removal and local atomic structure.