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First-principles study of molecular hydrogen dissociation on doped Al12X (X = B, Al, C, Si, P, Mg, and Ca) clusters

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

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 241 KB
Volume: 30
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.21239

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✦ Synopsis

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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