Nitric oxide (NO) on VO2(010) surface: A density functional theory study with the standard GGA functional and effect of van der Waals dispersion

We employ the density functional theory with the GGA-PBE and vdW-DF2 functionals to study the energetics, electronic and magnetic properties of nitric oxide (NO) adsorbed on the VO2(010) surface at different coverages, from 0.25, 0.50, 0.75 to 1.00 ML. Our results reveal that with and without the vd...

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Bibliographic Details
Published inComputational Condensed Matter Vol. 33; p. e00766
Main Authors Boungou, S.E., Matanou, C.L. Malonga, Malonda-Boungou, B.R., Raji, A.T., Moussounda, P.S.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.12.2022
Subjects
Adsorption
DFT
Nitric oxide
Surface
Van der Waals
Vanadium dioxide
DFT
Van der Waals
Adsorption
Nitric oxide
Vanadium dioxide
Surface
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Summary:We employ the density functional theory with the GGA-PBE and vdW-DF2 functionals to study the energetics, electronic and magnetic properties of nitric oxide (NO) adsorbed on the VO2(010) surface at different coverages, from 0.25, 0.50, 0.75 to 1.00 ML. Our results reveal that with and without the vdW correction, the energetically most stable configuration is where the NO is attached to the surface via the N atom in a tilted orientation at the fcc site. The charge analysis and the calculated change in the work-function show electrons transfer from the surface to the NO. Also, the magnetic moments per V, N and O atoms are finite with the GGA-PBE while the inclusion of vdW-DF2 results in zero magnetization of the atoms. PDOS analysis shows hybridizations between the V-d and N-p orbitals. Our work provides fundamental parameters required to understand the atomic level mechanism underpinning NO adsorption on the VO2(010) surface.
ISSN:2352-2143
2352-2143
DOI:10.1016/j.cocom.2022.e00766