期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 111, 期 2, 页码 1005-1009出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp0661488
关键词
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Ab initio density functional theory (DFT) calculations with the all electron relativistic (AER) core treatment method were used to determine adsorption of CO on close-packed surfaces of Ru, Rh, Pd, Os, Ir, and Pt. The adsorption energy and work function orders are obtained, which are Pd > Pt > Rh > Ru > Os > Ir and Os > Ir > Ru > Rh > Pt > Pd, where the latter was interpreted through analyzing their densities of state (DOS). The CO/Ir(111) system with the most negative adsorption energy was considered in detail as a model system. In terms of the plot of electron density difference and the values of Mulliken analysis, it is found that charges transfer from metallic surfaces to CO molecules. The results correspond to available experimental and theoretical data.
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