期刊论文

Wang, Lu

Zhao, JJ (reprint author), Dalian Univ Technol, Sch Phys & Optoelect Technol, Lab Mat Modificat Laser Electron & Ion Beams, Dalian 116024, Peoples R China.

Zhao, Jijun,Zhou, Zhen,Zhang, S. B.,Chen, Zhongfang

2009-11-30

JOURNAL OF COMPUTATIONAL CHEMISTRY

SCIE、EI、PubMed、Scopus

J

30

15

2509-2514

0192-8651

cluster; hydrogen dissociation; first-principles computations

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