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Stability of hydrogenation states of graphene and conditions for hydrogen spillover

机译：石墨烯氢化态的稳定性和氢溢出条件

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摘要

The hydrogen spillover mechanism has been discussed in the field of hydrogen storage and is believed to have particular advantage over the storage as metal or chemical hydrides. We investigate conditions for practicality realizing the hydrogen spillover mechanism onto carbon surfaces, using first-principles methods. Our results show that contrary to common belief, types of hydrogenation configurations of graphene (the aggregated all-paired configurations) can satisfy the thermodynamic requirement for room-temperature hydrogen storage. However, the peculiarity of the paired adsorption modes gives rise to a large kinetic barrier against hydrogen migration and desorption. It means that an extremely high pressure is required to induce the migration-derived hydrogenation. However, if mobile catalytic particles are present inside the graphitic interstitials, hydrogen migration channels can open and the spillover phenomena can be realized. We suggest a molecular model for such a mobile catalyst which can exchange hydrogen atoms with the wall of graphene.
机译：氢溢出机理已经在氢存储领域中进行了讨论，并且据信与金属或化学氢化物相比具有特别的优势。我们使用第一原理方法研究了实现氢在碳表面上溢出机理的实用条件。我们的结果表明，与通常的看法相反，石墨烯的氢化构型类型（聚集的所有成对构型）可以满足室温储氢的热力学要求。然而，成对吸附模式的独特性导致了对氢迁移和解吸的巨大动力学障碍。这意味着需要极高的压力来诱导源自迁移的氢化。但是，如果石墨间隙中存在移动的催化颗粒，则氢迁移通道可以打开，并且可以实现溢出现象。我们提出了一种可以与石墨烯壁交换氢原子的移动催化剂的分子模型。

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  • 来源
    《Physical review》 |2012年第15期|p.155408.1-155408.5|共5页
  • 作者

    Sang Soo Han; Hyun Jung; Dong Hyun Jung; Seung-Hoon Choi; Noejung Park;

  • 作者单位

    Korea Research Institute of Standards and Science, Daejon, 305-340, Korea;

    Interdisciplinary School of Green Energy and Low Dimensional Carbon Materials Center,Ulsan National Institute of Science and Technology (UNIST), Ulsan 689-798, Korea;

    Insilicotech Co., Ltd., C602, Korea Bio Park, 694.1, Sampyeong-dong, Seongnam-si, Gyeonggi-do 463-400, Korea;

    Insilicotech Co., Ltd., C602, Korea Bio Park, 694.1, Sampyeong-dong, Seongnam-si, Gyeonggi-do 463-400, Korea;

    Interdisciplinary School of Green Energy and Low Dimensional Carbon Materials Center,Ulsan National Institute of Science and Technology (UNIST), Ulsan 689-798, Korea;

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  • 正文语种 eng
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  • 关键词

    ab initio calculations of adsorbate structure and reactions;

    机译：从头计算吸附物的结构和反应;

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