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Direct versus Hydrogen‐Assisted CO Dissociation on the Fe (100) Surface: a DFT Study
Author(s) -
Elahifard Mohammad Reza,
Jigato Manuel Pérez,
Niemantsverdriet J. W. Hans
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201100759
Subject(s) - dissociation (chemistry) , chemistry , hydrogen , photochemistry , inorganic chemistry , organic chemistry
CO dissociation: Three most probable pathways to CO dissociation on the Fe (100) surface exist (see picture): a) direct, CO→C+O (—) and H‐assisted b) H+CO↔HCO→CH + O (—) or c) CO+H↔COH→C+OH (—). Under high hydrogen pressure conditions and highly occupied surfaces the formation of HCO and subsequent dissociation to CH+O may at best compete with direct dissociation.