Dissociation of H2 on Mg-coated B12C6N6
Dissociation of H2 on Mg-coated B12C6N6
复制标题
H2 在镁涂层 B12C6N6 上的解离
DOI：
10.1088/1674-1056/26/6/068801
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
Hong-Shan Chen
中科院分区：
文献类型：
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作者：
Li Ma;Xue-Ling Jin;Hui-Hui Yang;Xiao-Xia Wang;Ning Du;Hong-Shan Chen
氢分子的解离是氢气化学储存的第一步，而解离能垒是决定储氢材料再生动力学的关键因素。本文研究了镁包覆的B12C6N6对氢气的吸附和解离。B12C6N6是一种缺电子的富勒烯，镁原子可以通过给出价电子给碳在团簇中的虚拟2p轨道而强烈地结合到这个笼子上。镁原子的首选结合位置是B2C2四方环。当单个镁原子包覆在B2C2环上时，镁原子上的正电荷量为1.50。测定了稳定的离解产物，跟踪了离解过程。在解离过程中，氢与团簇之间发生了强烈的轨道相互作用，氢分子很容易解离。我们给出了四种离解途径，最低能垒仅为0.11 eV，这意味着离解可以在常温下进行。
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.