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Methane dehydrogenation on Cu and Ni surfaces with low and moderate oxygen coverage
Author(s) -
Rahmani Didar Behnaz,
Balbuena Perla B.
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26065
Subject(s) - dehydrogenation , dissociation (chemistry) , oxygen , density functional theory , chemistry , monolayer , methane , photochemistry , inorganic chemistry , catalysis , computational chemistry , organic chemistry , biochemistry
First‐principles density functional theory calculations are carried out to evaluate energy barriers and mechanisms for the dehydrogenation reactions of CH 4 on clean and oxygen‐covered surfaces of Cu (111) and Ni (111) with low and moderate oxygen coverage. In the presence of oxygen, two possible pathways have been evaluated. The more likely pathway, which is further analyzed, is that CH 4 loses an H to the surface O. Results from this pathway agree with previous findings showing that oxygen promotes CH 4 dissociation on Cu (111) and hinders that on Ni (111). In addition, our results show lower energy barriers on Cu with higher oxygen coverages up to 0.38 monolayer. However, such an increase in oxygen coverage did not show any favorable effect for CH 4 dissociation on Ni (111). The findings are analyzed through electronic factors revealed by charge analysis and density of states.