A DF-vdW study of the CH4 adsorption on different Ni surfaces

A DF-vdW study of the CH4 adsorption on different Ni surfaces

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...

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Bibliografske podrobnosti
Glavni avtor: García, J. (author)
Drugi avtorji: Gonzalez Perez, S. (author), Erazo, Y. (author)
Format: article
Izdano: 2017
Teme:
density
functional theory
single
crystal surfaces
augmented
wave method
methane dissociation
ni(111) surfaces
activation
catalysts
dynamics
hydrogen
pd
Online dostop:http://dx.doi.org/10.1016/j.susc.2014.03.012
http://dspace.utpl.edu.ec/handle/123456789/19107
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