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论文类型： 期刊论文

发表时间： 2009-11-30

发表刊物： JOURNAL OF COMPUTATIONAL CHEMISTRY

收录刊物： SCIE、EI、PubMed、Scopus

卷号： 30

期号： 15

页面范围： 2509-2514

ISSN号： 0192-8651

关键字： cluster; hydrogen dissociation; first-principles computations

摘要： 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 Al12X (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 Al12X clusters might serve as highly efficient and low-cost catalysts for hydrogen dissociation. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 30: 2509-2514, 2009