Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 29(19), p. 19478-19486
DOI: 10.1039/c7cp03466k
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CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study
Journal article published in 2017 by
Caroline R. Kwawu,
Richard Tia 
,
Evans Adei,
Nelson Y. Dzade ,
C. Richard A. Catlow,
Nora H. de Leeuw
,
Evans Adei,
Nelson Y. Dzade ,
C. Richard A. Catlow,
Nora H. de Leeuw
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Abstract
We have used spin polarized density functional theory calculations to perform extensive mechanistic studies of CO2 dissociation into CO and O on the clean Fe(100), (110) and (111) surfaces and on the same surfaces coated by a monolayer of nickel.