Density Functional Study of the Effects of Strains on the Adsorption of Methoxide and its Decomposed Intermediates on Cu(100) Surface

Agnes S Y Foo,Kok Hwa Lim

doi:10.1007/s10562-008-9653-8

Density Functional Study of the Effects of Strains on the Adsorption of Methoxide and its Decomposed Intermediates on Cu(100) Surface

Agnes S Y Foo, Kok Hwa Lim

https://doi.org/10.1007/s10562-008-9653-8

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Journal: Catalysis Letters	Publication Date: Sep 25, 2008
Citations: 12

Affiliation: Nanyang Technological University

#Surface Relaxation Energies #Surface Adsorption Energies + Show 8 more

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Abstract

Periodic density functional slab models were used to investigate adsorption of methoxide and its decomposed intermediates on optimized and strained (−5% to +5%) Cu(100) surfaces. Surface relaxation energies and adsorption energies of methoxide and its decomposed intermediates were systematically studied and quantified. Reaction energetics of methoxide C–H and C–O bond breaking were quantified on the strained Cu(100) surfaces.

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