Chemical engineering of prehydrogenated C and BN-sheets by Li: Application in hydrogen storage
Chemical engineering of prehydrogenated C and BN-sheets by Li: Application in hydrogen storage
复制标题
DOI：
10.1063/1.3247342
复制
发表时间：
2009-11
影响因子：
3.2
通讯作者：
M. Khazaei;M. Bahramy;N. Venkataramanan;H. Mizuseki;Y. Kawazoe
中科院分区：
文献类型：
--
作者：
M. Khazaei;M. Bahramy;N. Venkataramanan;H. Mizuseki;Y. Kawazoe
我们的第一性原理计算表明，如果石墨烷片（预氢化石墨烯）的一个面上的氢原子被Li原子取代，则所得单层获得约3.8wt%的良好储氢容量，接近修订后的能源部（DOE）目标。观察到Li原子与单层强烈杂化，并将其电子捐赠给衬底，使得它们与表面的结合能变为约-3.27 eV，这远远大于Li在其金属块体结构中的结合能。结果表明，在高掺杂浓度和高温下，Li原子在单层膜上没有聚集或团簇。我们的计算表明，H2分子与单层表面的结合能约为−0.1 eV，这是由于氢分子的极化电荷与带正电的Li原子的感应电场的静电相互作用。同样，我们已经检查了氢存储容量...
Our first-principles calculations show that if the hydrogen atoms on one of the faces of a graphane sheet (prehydrogenated graphene) are substituted with Li atoms, the resulting monolayer attains a good hydrogen storage capacity of around 3.8 wt % close to the revised Department of Energy (DOE) target. It is observed that Li atoms are strongly hybridized with the monolayer and donate their electrons to the substrate such that their binding energy to the surface becomes around −3.27 eV, which is far larger than the cohesive energy of Li in its metal bulk structure. It indicates that Li atoms on the monolayer are not aggregated or clusterized at high doping concentration and high temperature. Our calculation shows that the binding energy of H2 molecules with the monolayer surface is around −0.1 eV resulting from the electrostatic interaction of the polarized charge of hydrogen molecules with the induced electric field by positively charged Li atoms. Similarly, we have examined the hydrogen storage capacity ...