DFT study of adsorption of hydrogen and carbon monoxide on PtxBi1−x/Pt(111) bimetallic overlayers: correlation to surface electronic properties
Abstract
Analysis of the electronic properties of PtxBi1−x/Pt(111) bimetallic overlayers was performed by DFT calculation. The positions of the d-band centers and band widths were correlated using a triangular band model. In addition, the adsorption of hydrogen atoms as well as CO tolerance of selected PtxBi1−x/Pt(111) bimetallic overlayers were analysed. Excellent correlation was obtained of the adsorption energies of H and CO with d-band centers of platinum atoms on the studied surfaces. The red shift of Pt–H stretching vibration of adsorbed hydrogen, and decrease of work function upon