Journal article
Density functional theory studies of methyl dissociation on a Ni(111) surface in the presence of an external electric field
Physical chemistry chemical physics : PCCP, Vol.16(6), pp.2399-241
02/14/2014
Handle:
https://hdl.handle.net/2376/113386
PMID: 24352204
Abstract
To provide a basis for understanding the reactive processes on nickel surfaces at fuel cell anodes, we investigate the influence of an external electric field on the dehydrogenation of methyl species on a Ni(111) surface using density functional theory calculations. The structures, adsorption energies and reaction barriers for all methyl species dissociation on the Ni(111) surface are identified. Our results show that the presence of an external electric field does not affect the structures and favorable adsorption sites of the adsorbed species, but causes the adsorption energies of the CHx species at the stable site to fluctuate around 0.2 eV. Calculations give an energy barrier of 0.692 eV for CH3* → CH2* + H*, 0.323 eV for CH2* → CH* + H* and 1.373 eV for CH* → C* + H*. Finally, we conclude that the presence of a large positive electric field significantly increases the energy barrier of the CH* → C* + H* reaction more than the other two reactions, suggesting that the presence of pure C atoms on Ni(111) are impeded in the presence of an external positive electric field.
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Details
- Title
- Density functional theory studies of methyl dissociation on a Ni(111) surface in the presence of an external electric field
- Creators
- Fanglin Che - The Gene and Linda Voiland School of Chemical Engineering and Bioengineering, Washington State University, WA 99164, USA. js.mcewen@wsu.eduRenqin ZhangAlyssa J HensleySu HaJean-Sabin McEwen
- Publication Details
- Physical chemistry chemical physics : PCCP, Vol.16(6), pp.2399-241
- Academic Unit
- Chemical Engineering and Bioengineering, School of
- Publisher
- England
- Identifiers
- 99900547966401842
- Language
- English
- Resource Type
- Journal article