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CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study
2017
Physical Chemistry, Chemical Physics - PCCP
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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.
doi:10.1039/c7cp03466k
pmid:28718470
fatcat:yny2uzu7ejhirl2poek7fwm6bi