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

•AgO and PdO monolayers are bound to the Mo(112) with Ag or Pd atoms lying in surface furrows and O atoms on rows.•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.•Adsorbed AgO and PdO layers almost flat, as is typical for free monolayers.•The surface states associated with the oxide layers on Mo(112) occur either above or below the EF, which does not lead to substantial changes in the band structures in the vicinity of the EF. 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. Band structure and DOS of p(1 × 1) PdO monolayer on Mo(112). The surface states located predominantly in the oxide layer are marked by red-white circles, while the surface bands formed by Pd monolayer and Mo(112) surface bands, located on the back side of the slab are marked by blue dashed lines. Zero in the energy scale corresponds to the Fermi level. [Display omitted]