Effect of surface vacancies on the adsorption of Pd and Pb on MgO(100).

ABSTRACT:

Abstract

Theoretical quantum mechanical calculations have been carried out to establish the effect of surface vacancies on the adsorption of Pd and Pb atoms on the defective MgO(100) surface. The investigated defects included neutral, singly and doubly charged O and Mg vacancies on the (100) surface of MgO. These vacancies played the role of F_sⁿ⁺ and V_s^n- (n = 0, 1, 2) adsorption centers for a single Pd or Pb atom. From the results of calculations, it is clear that the Pd- and Pb-atom adsorption at the F_sⁿ⁺ and V_s^n- centers shows different characteristics than at the regular O^2- and Mg²⁺ centers. Drastic changes in geometric, energetic, an

SUBMITTER: Matczak P 

PROVIDER: S-EPMC5972179 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature