Abstract：
:Physical and chemical adsorption of CO2 on ZnO surfaces were studied by means of two different implementations of periodic density functional theory. Adsorption energies were computed and compared to values in the literature. In particular, it was found that the calculated equilibrium structure and internuclear distances are in agreement with previous work. CO2 adsorption was analyzed by inspection of the density of states and electron localization function. Valence bands, band gap and final states of adsorbed CO2 were investigated and the effect of atomic displacements analyzed. The partial density of states (PDOS) of chemical adsorption of CO2 on the ZnO(0001) surface show that the p orbitals of CO2 were mixed with the ZnO valence band state appearing at the top of the valence band and in regions of low-energy conduction band.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Farias SA,Longo E,Gargano R,Martins JBdoi
10.1007/s00894-012-1636-4subject
Has Abstractpub_date
2013-05-01 00:00:00pages
2069-78issue
5eissn
1610-2940issn
0948-5023journal_volume
19pub_type
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