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First‐principles study of molecular hydrogen dissociation on doped Al~12~X (X = B, Al, C, Si, P, Mg, and Ca) clusters by Lu Wang; Jijun Zhao; Zhen Zhou; S. B. Zhang; Zhongfang Chen is a Chemistry article available to read on EtoBox.

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## Abstract Inspired by the concept of superatom via substitutionally doping an Al~13~ magic cluster, we investigated the H~2~ molecule dissociation on the doped icosahedral Al~12~X (X = B, Al, C, Si, P, Mg, and Ca) clusters by means of density functional theory. The computed reaction energies and activation barriers show that the concept of superatom is still valid for the catalysis behavior of doped metal clusters. The hydrogen dissociation behavior on metal clusters characterized by the activation barrier and reaction energy can be tuned by controllable doping. Thus, doped Al~12~X clusters might serve as highly efficient and low‐cost catalysts for hydrogen dissociation. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009

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Author

Lu Wang; Jijun Zhao; Zhen Zhou; S. B. Zhang; Zhongfang Chen

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

2009

Language

EN

Field

Chemistry (Physical Sciences)