• 文献标题:   Storing-hydrogen processes on graphene activated by atomic-vacancies
  • 文献类型:   Article, Proceedings Paper
  • 作  者:   SUNNARDIANTO GK, MARUYAMA I, KUSAKABE K
  • 作者关键词:   graphene vacancy, adsorptiondesorption, hydrogen storage, activation barrier
  • 出版物名称:   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
  • ISSN:   0360-3199 EI 1879-3487
  • 通讯作者地址:   Osaka Univ
  • 被引频次:   8
  • DOI:   10.1016/j.ijhydene.2017.01.115
  • 出版年:   2017

▎ 摘  要

We investigated the minimum energy pathways and energy barriers of reversible reaction (V-111 + H-2 <-> V-221) based upon calculations using density functional theory. We find a comparable activation barrier of around 1.3 eV for both the dissociative chemisorption and desorption processes. The charge transfer rate from a reacting hydrogen atom to the graphene is around 0.18 e per hydrogen atom in the final state. A subsequent reaction path to recover the initial structure of V-111 is realized by the migration of hydrogen atoms from V-221 onto the graphene surface. The comparable energy barrier of 1.3 eV for both adsorption and desorption suggests that this novel storage and release concept has the potential to act as a hydrogen storage system for certain applications. (C) 2017 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.