期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 111, 期 34, 页码 12773-12778出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp073597e
关键词
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We present a simple cluster model to understand the dissociative chemisorption of molecular hydrogen and the desorption of atomic hydrogen on platinum small clusters using the gradient-corrected density functional theory. Successive H-2 decomposition and sequential H desorption on the selected Pt-n (n = 2-5, 7-9) clusters were systematically studied, and the H-2 dissociative chemisorption energies and the H desorption energies at the full H saturation were identified. The reaction processes are driven by charge transfer from Pt atoms to H atoms assisted by strong orbital overlaps between Pt 5d orbitals and H 1s orbital, which leads to electron delocalization in large clusters of metal hydrides. It was found that the number of H atoms chemisorbed on the small Pt clusters increases almost linearly with the size of the selected Pt cluster.
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