Electric Field Activated Hydrogen Dissociative Adsorption to Nitrogen-Doped Graphene
Electric Field Activated Hydrogen Dissociative Adsorption to Nitrogen-Doped Graphene
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DOI：
10.1021/jp103835k
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发表时间：
2010-09-02
影响因子：
3.7
通讯作者：
Peeters, F. M.
中科院分区：
文献类型：
--
作者：
Ao, Z. M.;Peeters, F. M.
石墨烷，即氢化石墨烯，是最近合成的，预计具有巨大的应用潜力。在这项工作中，我们提出了一种基于密度泛函理论（DFT）计算的石墨烯氢化新方法，通过氮原子替代掺杂后应用垂直电场。这些 DFT 计算表明，氮原子掺杂到石墨烯层中并施加垂直于石墨烯表面的电场会引起氢的解离吸附。在0.005 au的电场下，原始石墨烯层上H-2分子的解离吸附能垒在N掺杂石墨烯上从2.7变化到2.5 eV，在N掺杂石墨烯上变化到0.88 eV。当电场增加到0.01 au以上时，反应势垒消失。因此，N掺杂和施加电场对石墨烯的氢化具有催化作用，石墨烯可用于储氢目的和纳米电子应用。
Graphane, hydrogenated graphene, was very recently synthesized and predicted to have great potential applications. In this work, we propose a new promising approach for hydrogenation of graphene based on density functional theory (DFT) calculations through the application of a perpendicular electric field after substitutionally doping by nitrogen atoms. These DFT calculations show that the doping by nitrogen atoms into the graphene layer and applying an electrical field normal to the graphene surface induce dissociative adsorption of hydrogen. The dissociative adsorption energy barrier of an H-2 molecule on a pristine graphene layer changes from 2.7 to 2.5 eV on N-doped graphene, and to 0.88 eV on N-doped graphene under an electric field of 0.005 au. When increasing the electric field above 0.01 au, the reaction barrier disappears. Therefore, N doping and applying an electric field have catalytic effects on the hydrogenation of graphene, which can be used for hydrogen storage purposes and nanoelectronic applications.