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Title: A DF-vdW study of the CH4 adsorption on different Ni surfaces
Authors: García, J.
Gonzalez Perez, S.
Erazo, Y.
Keywords: density
functional theory
crystal surfaces
wave method
methane dissociation
ni(111) surfaces
pd 2017-06-16T22:02:57Z
Publisher: Surface Science
Abstract: A systematic density functional (DF) theory based study of methane (CH4) adsorption on the three lowest-index Miller Ni surfaces plus two stepped Ni surfaces is presented. A standard GGA type functional (PBE) has been used to compute the total energy and the van der Waals (vdW) contribution included to properly described the weak molecular interaction of CH4 with the Ni metal surfaces. The surfaces are represented by a periodic supercell approach and several sites and molecular orientations have been explored with one, two and three H atoms pointing towards the surface. Although all adsorption energy values are small, taking into account dispersion terms allows one to distinguish the effect of the surface structure on methane adsorption. (C) 2014 Elsevier B.V. All rights reserved.
ISBN: 0039-6028
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metadata.dc.language: Inglés
metadata.dc.type: Article
Appears in Collections:Artículos de revistas Científicas

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