Density functional theory periodic slab calculations of adsorption and dissociation of H2O on the Cu2O(110):CuO surface

Sherin A. Saraireh, Mohammednoor Altarawneh

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

Interaction of water with Cu2O has many prominent industrial and environmental applications. This study represents detailed density-functional theory calculations investigating the adsorption of a water molecule on a Cu2O(110):CuO surface; one of the two most stable Cu2O surfaces under practical catalytic conditions of temperatures and pressures. We report herein structural geometries and binding energies for all plausible molecular and dissociative interaction of H2O with the surface. The water molecule is found to interact weakly with the Cu2O(110):CuO surface, forming several vertical and flat orientations where the latter was found to offer the most preferred site with a binding energy at 0.389 eV. Dissociation of a water molecule on this surface is found to incur a modest endothermcity of 0.71 eV.

Original languageEnglish
Pages (from-to)1101-1106
Number of pages6
JournalCanadian Journal of Physics
Volume91
Issue number12
DOIs
Publication statusPublished - Dec 2013
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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