AgO and PdO monolayers on the Mo(112) surface: A DFT study

Abstract

With performed DFT calculations it is shown that AgO as well as PdO monolayer is bound to the Mo(112) surface with Ag or Pd atoms lying in surface furrows and O atoms situated in sites on Mo surface rows. The intrinsic corrugation of the surface facilitates the placement of oxide monolayers on the surface by effectively compensating for the difference in the sizes of O and Ag or Pd atoms, resulting in the adsorbed AgO and PdO layers becoming almost flat, which is typical of free monolayers. The surface states associated with the oxide layers on Mo(112) are either significantly above or below the EF, which does not lead to any noticeable changes in the band structures and densities of states in the vicinity of the EF of these layered systems. Nevertheless, it can be expected that adsorbed oxide monolayers can exhibit useful catalytic properties due to the adsorption-modified structure of the layers.