Get access

Adsorption of Water on an MgSO4(100) Surface: A First-Principles Investigation

Authors

  • Jin-Hua Luo,

    1. Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry, Beijing Institute of Technology, Beijing 100081 (P. R. China), Fax: (+86) 10-68918670
    Search for more papers by this author
  • Prof. Yun-Hong Zhang,

    Corresponding author
    1. Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry, Beijing Institute of Technology, Beijing 100081 (P. R. China), Fax: (+86) 10-68918670
    • Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry, Beijing Institute of Technology, Beijing 100081 (P. R. China), Fax: (+86) 10-68918670

    Search for more papers by this author
  • Prof. Ze-Sheng Li

    Corresponding author
    1. Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry, Beijing Institute of Technology, Beijing 100081 (P. R. China), Fax: (+86) 10-68918670
    2. Academy of Fundamental and Interdisciplinary Science, Harbin Institute of Technology, Harbin 150008 (P. R. China)
    • Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry, Beijing Institute of Technology, Beijing 100081 (P. R. China), Fax: (+86) 10-68918670

    Search for more papers by this author

Abstract

The adsorption properties of water molecules on an MgSO4(100) surface were investigated by using density functional theory (DFT) and supercell models. Optimized stable geometries of one and more than one water molecules adsorbed on an ideal MgSO4(100) surface were obtained. The configurations with water molecules adsorbed on atoms of the second and third atomic layers of the MgSO4(100) surface are quite stable. After adsorption, the separations between both the adjacent Mg atoms (RMg[BOND]Mg) and the adjacent O atoms of the surface (RO[BOND]O) increase, which indicates that the MgSO4(100) surface starts to deliquesce. In addition, water molecules are more likely to adsorb onto a defective surface rather than an ideal surface. Mulliken population analysis suggests that fewer charges transfer to the water molecule from the Mg atom of a defective substrate. Finally, Raman spectra were calculated for 0.5, 1, and 2 ML (ML=monolayer) water adsorbed on an MgSO4(100) surface, which is helpful for further related experiments.

Ancillary