The interaction of atomic hydrogen with Ni, Pd, and Pt clusters

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作者：

RP Messmer，DR Salahub，KH Johnson，CY Yang

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摘要：

Electronic structures of small Ni, Pd, and Pt clusters containing atomic hydrogen have been calculated by the SCF Xα SW method, including relativistic effects. Hydrogenmetal bonding is dominated by d-orbitals for Pd and Pt and s-orbitals for Ni, consistent with photoemission spectra for hydrogen chemisorbed on and dissolved in these metals. The results, in conjunction with the concept of orbital electronegativity, suggest why hydrogen solubility and catalytic reactivity vary among these metals.

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关键词：

Theoretical or Mathematical/ bonds (chemical) hydrogen neutral atoms metal clusters nickel palladium platinum relativistic corrections SCF calculations Xalpha calculations/ Pt clusters SCF Xalpha SW method relativistic effects d-orbitals s-orbitals orbital electronegativity catalytic reactivity Ni cluster Pd cluster electronic structure H H-metal bonding H solubility/ A3640 Atomic and molecular clusters A7320H Surface impurity and defect levels energy levels of adsorbed species