DFT study of adsorption of hydrogen and carbon monoxide on PtxBi1−x/Pt(111) bimetallic overlayers: correlation to surface electronic properties

文献情報

出版日 2009-05-22

DOI 10.1039/B823385C

インパクトファクター 3.676

著者

Igor Pašti, Slavko Mentus

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要旨

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 adsorption of H were predicted. Analysis of hydrogen and CO chemisorption by means of the difference of the projected density of states was performed in order to identify d-states involved in bonding. The results obtained by calculations were compared with the experimental ones, where available.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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