A DFT+U study on the adsorption of CO, H2S, PH3, CO2 and SO2 on the V2O5(001) surface with atomic Rh adsorbed

Abstract

Density functional theory (PBE+U), including the van der Waals interactions, has been used to study the interaction between several small hazardous molecules with different electronic structures and the V2O5(001) surface in which atomic Rh has been, previously, adsorbed. A partially occupied band, of ≈0.3 eV, appears at the fermi energy after Rh adsorption, due to the vanadium d orbitals, mainly, whereas the pristine surface showed, in previous works, an energy gap of ≈ 2.2 eV between the valence and conduction bands. Results reveal that atomic Rh is adsorbed on the monocoordinated oxygen atoms of the clean surface and it is centre of attraction to the CO, H2S and PH3 molecules whereas the CO2 and SO2 molecules adsorb on the V atoms as in the pristine surface.