• 文献标题:   The sustainable cyclic process of water molecule dissociation on the boron-functionalized graphene monovacancy: First-principles study
  • 文献类型:   Article
  • 作  者:   MU HM, YU HX, ZHU DR, ZHAO SN, WANG XC
  • 作者关键词:   sustainable cyclic proces, water molecule dissociation, boronfunctionalized graphene, monovacancy
  • 出版物名称:   APPLIED SURFACE SCIENCE
  • ISSN:   0169-4332 EI 1873-5584
  • 通讯作者地址:   Jilin Univ
  • 被引频次:   0
  • DOI:   10.1016/j.apsusc.2019.143823
  • 出版年:   2019

▎ 摘  要

The H2O molecule complete dissociation on the boron functionalized graphene monovacancy (BCV) was systematically studied using first-principles calculation. The transferred electron charge from BCV to H2O molecule weakens the interaction between O and H atom in the H2O. The dissociation energies of the first and second H atoms of H2O on BCV are 1.22 and 1.91 eV, respectively. The H2O molecule can be completely dissociated to free H and O atoms. Then the free products can form H-2 and O-2. Especially, the BCV membrane can return to its original state and can be reused. The water dissociation on BCV is sustainable cyclic process with remarkable lower dissociation potential barrier. This is a first report of water dissociation on the BCV membrane.