The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene.
The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene.
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DOI：
10.1039/c1cp23153g
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发表时间：
2011-11
期刊：
影响因子：
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通讯作者：
Zhimin Ao;A. Hernández-Nieves;F. M. Peeters;Sean Li
中科院分区：
文献类型：
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作者：
Zhimin Ao;A. Hernández-Nieves;F. M. Peeters;Sean Li
氮掺杂石墨烯是最近合成的，并且据报道是在垂直施加的电场（F）下用于氢解离吸附的催化剂。在这项工作中，H原子在N掺杂石墨烯上的扩散，在存在和不存在外加垂直电场的情况下，使用密度泛函理论进行了研究。我们证明，外加电场可以显着促进氮掺杂石墨烯上的氢分子的结合，通过解离吸附和表面上的扩散。通过去除外加场，可以有效地释放被吸收的H原子。我们的理论计算表明，N掺杂石墨烯是一种有前途的储氢材料，具有可逆的氢吸附/脱附，其中施加的电场可以作为摄取/释放过程的开关。
Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, is studied using density functional theory. We demonstrate that the applied field can significantly facilitate the binding of hydrogen molecules on N-doped graphene through dissociative adsorption and diffusion on the surface. By removing the applied field the absorbed H atoms can be released efficiently. Our theoretical calculation indicates that N-doped graphene is a promising hydrogen storage material with reversible hydrogen adsorption/desorption where the applied electric field can act as a switch for the uptake/release processes.