Effect of vacancy defects in graphene on metal anchoring and hydrogen adsorption
Effect of vacancy defects in graphene on metal anchoring and hydrogen adsorption
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DOI：
10.1063/1.3126450
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发表时间：
2009-04-27
影响因子：
4
通讯作者：
Park, Noejung
中科院分区：
文献类型：
--
作者：
Kim, Gyubong;Jhi, Seung-Hoon;Park, Noejung
利用第一性原理计算研究了过渡金属和碱土金属在缺陷石墨烯上的分散性。空位缺陷对金属原子与石墨烯以及与氢分子的结合性能的影响进行了特别研究。结果表明，空位缺陷有效地提高了金属的结合能，从而提高了其分散性，特别是对于碱土金属。空位缺陷上的Mg显示出其结合能和吸氢能力的大幅增加。在所考虑的金属中，发现Ca-空位络合物在结合能和容量方面表现出最有利的氢吸附特性。
The dispersion of transition and alkaline-earth metals on defective graphenes is studied using first-principles calculations. The effect of vacancy defects on binding properties of metal atoms to the graphene and with hydrogen molecules is particularly investigated. It is shown that vacancy defects enhance efficiently the metal binding energy and thus its dispersion, particularly for alkaline-earth metals. Mg on vacancy defects shows a substantial increase in its binding energy and hydrogen uptake capacity. Among metals considered, Ca-vacancy complexes are found to exhibit the most favorable hydrogen adsorption characteristics in terms of the binding energy and the capacity.