First‐principles study of molecular hydrogen dissociation on doped Al12X (X = B,Al, C,Si, P,Mg, and Ca) clusters |
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| Authors: | Lu Wang Jijun Zhao Zhen Zhou S B Zhang Zhongfang Chen |
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| Institution: | 1. Laboratory of Materials Modification by Laser, Electron, and Ion Beams, School of Physics and Optoelectronic Technology and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China;2. Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180;3. Institute of New Energy Material Chemistry, Nankai University, Tianjin 300071, China;4. Institute of Scientific Computing, Nankai University, Tianjin 300071, China;5. Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, Puerto Rico 00931 |
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| Abstract: | Inspired by the concept of superatom via substitutionally doping an Al13 magic cluster, we investigated the H2 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. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009 |
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| Keywords: | cluster hydrogen dissociation first‐principles computations |
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