• Complex
  • Title
  • Keyword
  • Abstract
  • Scholars
  • Journal
  • ISSN
  • Conference
成果搜索

author:

Xu, YJ (Xu, YJ.) [1] (Scholars:徐艺军) | Zhang, YF (Zhang, YF.) [2] (Scholars:章永凡) | Chen, WK (Chen, WK.) [3] (Scholars:陈文凯) | Li, JQ (Li, JQ.) [4]

Indexed by:

SCIE PKU CSCD

Abstract:

The adsorption of metal atoms, Ni, Pd, Pt, Cu, Ag and Au, at low-coordinated edge and corner oxygen sites of MgO (001) surface has been studied theoretically by using density functional method with cluster models embedded in a large array of point charges. For comparison, the interaction of metal atoms with perfect regular oxygen site of MgO (001) surface was also calculated. As regards these metal atoms adsorbed at perfect oxygen sites of MgO (001) surface, Cu, Ag and Au are very weakly bonded to the surface of MgO; Ni, Pd and Pt, on the other hand, exhibit strong interactions with perfect oxygen sites of MgO (001) surface; the large adsorption energy shows that there exist strong bonds formed between these metal atoms with surface oxygen sites. For the metal atoms adsorbed at edge and corner sites, the adsorption energy is much increased, consistent with our previous study of CO and Cl-2 adsorption on MgO (001) surface. This illustrates that the low-coordinated sites, especially corner site, are more advantageous positions for those metal atoms adsorbed on MgO (001) surface. The Mulliken population analysis indicates that the electron transferred from MgO to the metal atoms were increased with the decrease of the coordination numbers, which may be one of the reasons for changing catalytic efficiency and selectivity of the metal particles supported by MgO.

Keyword:

DFT low-coordinated sites metal atoms MgO (001) surface

Community:

  • [ 1 ] Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China
  • [ 2 ] State Key Lab Struct Chem, Fujian 350002, Peoples R China

Reprint 's Address:

  • 李俊钱

    [Li, JQ]Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China

Email:

Show more details

Related Keywords:

Online/Total:164/10735699
Address:FZU Library(No.2 Xuyuan Road, Fuzhou, Fujian, PRC Post Code:350116) Contact Us:0591-22865326
Copyright:FZU Library Technical Support:Beijing Aegean Software Co., Ltd. 闽ICP备05005463号-1