Title of article
CO2 adsorption on (0 0 1) surfaces of metal monoxides with rock-salt structure
Author/Authors
Ramzi Hammami، نويسنده , , Adnene Dhouib، نويسنده , , Sébastien Fernandez، نويسنده , , Christian Minot، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2008
Pages
7
From page
227
To page
233
Abstract
The adsorption of CO2 on isostructural metal monoxides of rock-salt structure (CaO–NiO) is investigated by DFT to probe the surface properties. The nature of adsorption varies with M. Adsorption is found particularly large on TiO, VO and CrO which can be easily oxidized; it is then accompanied by an electron transfer leading to the formation of CO22− adsorbed on a lattice oxygen atom.
Keywords
DFT , CO2 Adsorption , VASP , Monoxides
Journal title
CATALYSIS TODAY
Serial Year
2008
Journal title
CATALYSIS TODAY
Record number
1236702
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