期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 11, 期 29, 页码 6225-6233出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b823385c
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资金
- Serbian Ministry of Science and Technology [142047]
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.
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