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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
Author(s) -
Wang Lu,
Zhao Jijun,
Zhou Zhen,
Zhang S. B.,
Chen Zhongfang
Publication year - 2009
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21239
Subject(s) - superatom , dissociation (chemistry) , doping , density functional theory , cluster (spacecraft) , catalysis , hydrogen , chemistry , icosahedral symmetry , chemical physics , metal , crystallography , bond dissociation energy , activation energy , hydrogen molecule , materials science , computational chemistry , biochemistry , optoelectronics , organic chemistry , computer science , programming language
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