Potassium influence in the adsorption of hydrogen on graphene: A density functional theory study
Potassium influence in the adsorption of hydrogen on graphene: A density functional theory study
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DOI：
10.1016/j.commatsci.2011.03.022
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发表时间：
2011-06
影响因子：
3.3
通讯作者：
A. Tapia;C. Acosta;R. Medina-Esquivel;G. Canto
中科院分区：
文献类型：
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作者：
A. Tapia;C. Acosta;R. Medina-Esquivel;G. Canto
采用密度泛函理论和广义梯度近似方法研究了钾离子对氢在石墨烯上吸附的影响。计算了不同能量稳定构型下单氢原子和双氢原子与钾掺杂石墨烯（H-K/G和2 H-K/G）相互作用的结构参数、成键和磁性.我们发现，即使当H原子对被吸附时，电荷也从K原子向G转移。对于这里研究的所有构型都得到了这种行为。在最稳定的2 H-K/G排列中，每个H原子的结合能大于H-K/G和H/G系统。目前的结果表明，由于钾的预吸附，石墨烯层上的氢原子结合能可以增加高达82%。
The influence of potassium (K) on the hydrogen (H) adsorption on graphene (G) was studied by means of density functional theory with the generalized gradient approximation. The structural parameters, bonding and magnetic properties of one and two H atoms interacting with potassium doped graphene (H–K/G and 2H–K/G) are calculated for different energetically stable configurations. We found a charge transfer from K atom towards G even when the H atom pairs are adsorbed. This behavior is obtained for all the configurations studied here. The binding energy per H atom is greater in the most stable 2H–K/G arrangement than in both H–K/G and H/G systems. The present results suggest that the hydrogen atom binding energy on graphene layer could increase up to 82% due to the pre-adsorption of potassium.