Dissociation of H2 on Mg-coated B12C6N6

doi:10.1088/1674-1056/26/6/068801

中国物理B ›› 2017, Vol. 26 ›› Issue (6): 68801-068801.doi: 10.1088/1674-1056/26/6/068801

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

Dissociation of H₂ on Mg-coated B₁₂C₆N₆

Li Ma(马丽), Xue-Ling Jin(金雪玲), Hui-Hui Yang(杨慧慧), Xiao-Xia Wang(王小霞), Ning Du(杜宁), Hong-Shan Chen(陈宏善)

College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China

收稿日期:2017-01-17 修回日期:2017-03-25 出版日期:2017-06-05 发布日期:2017-06-05
通讯作者: Hong-Shan Chen E-mail:chenhs@nwnu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11164024 and 11164034).

Dissociation of H₂ on Mg-coated B₁₂C₆N₆

Li Ma(马丽), Xue-Ling Jin(金雪玲), Hui-Hui Yang(杨慧慧), Xiao-Xia Wang(王小霞), Ning Du(杜宁), Hong-Shan Chen(陈宏善)

College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China

Received:2017-01-17 Revised:2017-03-25 Online:2017-06-05 Published:2017-06-05
Contact: Hong-Shan Chen E-mail:chenhs@nwnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11164024 and 11164034).

摘要/Abstract

摘要： The dissociation of H₂ molecule is the first step for chemical storage of hydrogen, and the energy barrier of the dissociation is the key factor to determine the kinetics of the regeneration of the storage material. In this paper, we investigate the hydrogen adsorption and dissociation on Mg-coated B₁₂C₆N₆. The B₁₂C₆N₆ is an electron deficient fullerene, and Mg atoms can be strongly bound to this cage by donating their valance electrons to the virtual 2p orbitals of carbon in the cluster. The preferred binding sites for Mg atoms are the B₂C₂ tetragonal rings. The positive charge quantity on the Mg atom is 1.50 when a single Mg atom is coated on a B₂C₂ ring. The stable dissociation products are determined and the dissociation processes are traced. Strong orbital interaction between the hydrogen and the cluster occurs in the process of dissociation, and H₂ molecule can be easily dissociated. We present four dissociation paths, and the lowest energy barrier is only 0.11 eV, which means that the dissociation can take place at ambient temperature.

关键词: Mg-coated B₁₂C₆N₆, H₂ dissociation, energy barrier

Abstract: The dissociation of H₂ molecule is the first step for chemical storage of hydrogen, and the energy barrier of the dissociation is the key factor to determine the kinetics of the regeneration of the storage material. In this paper, we investigate the hydrogen adsorption and dissociation on Mg-coated B₁₂C₆N₆. The B₁₂C₆N₆ is an electron deficient fullerene, and Mg atoms can be strongly bound to this cage by donating their valance electrons to the virtual 2p orbitals of carbon in the cluster. The preferred binding sites for Mg atoms are the B₂C₂ tetragonal rings. The positive charge quantity on the Mg atom is 1.50 when a single Mg atom is coated on a B₂C₂ ring. The stable dissociation products are determined and the dissociation processes are traced. Strong orbital interaction between the hydrogen and the cluster occurs in the process of dissociation, and H₂ molecule can be easily dissociated. We present four dissociation paths, and the lowest energy barrier is only 0.11 eV, which means that the dissociation can take place at ambient temperature.

Key words: Mg-coated B₁₂C₆N₆, H₂ dissociation, energy barrier

中图分类号: (Hydrogen storage)

88.30.R-

36.40.-c (Atomic and molecular clusters) 31.15.A- (Ab initio calculations) 33.15.Fm (Bond strengths, dissociation energies)

马丽, 金雪玲, 杨慧慧, 王小霞, 杜宁, 陈宏善. Dissociation of H₂ on Mg-coated B₁₂C₆N₆[J]. 中国物理B, 2017, 26(6): 68801-068801.

Li Ma(马丽), Xue-Ling Jin(金雪玲), Hui-Hui Yang(杨慧慧), Xiao-Xia Wang(王小霞), Ning Du(杜宁), Hong-Shan Chen(陈宏善). Dissociation of H₂ on Mg-coated B₁₂C₆N₆[J]. Chin. Phys. B, 2017, 26(6): 68801-068801.

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Dissociation of H₂ on Mg-coated B₁₂C₆N₆

Dissociation of H₂ on Mg-coated B₁₂C₆N₆

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