Journal of Molecular Modeling

, Volume 19, Issue 5, pp 2069–2078 | Cite as

CO2 adsorption on polar surfaces of ZnO

  • Sergio A. S. FariasEmail author
  • E. Longo
  • R. Gargano
  • João B. L. Martins
Original Paper


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.


ELF analysis of bidentate and tridentate chemical adsorptions


CO2 adsorption Electronic localization function First principles Plane wave ZnO 



The authors acknowledge the careful reading done by the referees. The authors are indebted to the financial support of National Council of Technological and Scientific Development (CNPq), Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES), and National Institute of Science and Technology of Materials in Nanotechnology (INCTMN).


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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • Sergio A. S. Farias
    • 1
    Email author
  • E. Longo
    • 2
  • R. Gargano
    • 3
  • João B. L. Martins
    • 1
  1. 1.Laboratório de Química Computacional, IQUnBBrasíliaBrazil
  2. 2.INCTMN, Departamento de Físico Química, Instituto de QuímicaUnespAraraquaraBrazil
  3. 3.Instituto de FísicaUnBBrasíliaBrazil

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