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Effects of hydroxyl group on h_2 dissociation on graphene:A density functional theory study

Journal of Energy Chemistry 2013年第3期22卷 493-497页

作者： Ning Wang Likun Wang Qinggang Tan Yun-Xiang Pan College of Materials Science and Engineering Key Laboratory for Advanced Civil Engineering Materials(Ministry of Education)Tongji University

Graphene-based materials are promising for hydrogen production and storage. In this work, using density functional theory calculations, we explored how a hydroxyl group influences H2 dissociation on graphene. Presence of the hydroxyl group makes the binding of h atom with graphene stronger, as the binding energy of h atom with the hydroxyl-modified graphene is higher than that with the pristine graphene. The para-site is the most favorable site for H2 dissociation on both the pristine and hydroxyl-modified graphene. The energy barrier of H2 dissociation at para-site on the pristine graphene is 3.10 eV whereas that on the hydroxyl-modified graphene is 2.46 eV, indicating a more facile H2 dissociation on the hydroxyl-modified graphene.

关键词： graphene hydroxyl H2 dissociation hydrogen transfer density functional theory

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dissociation of h2 on Mg-coated B12C6N6

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Chinese Physics B 2017年第6期26卷 527-533页

作者：马丽金雪玲杨慧慧王小霞杜宁陈宏善 College of Physics and Electronic Engineering Northwest Normal University Lanzhou 730070 China

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

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