• 文献标题:   Electronic Structure Calculations of Ammonia Adsorption on Graphene and Graphene Oxide with Epoxide and Hydroxyl Groups
  • 文献类型:   Article
  • 作  者:   ANASTHASIYA ANA, KHANEJA M, JEYAPRAKASH BG
  • 作者关键词:   density functional theory, electronic structure, epoxide, hydroxyl, graphene, graphene oxide
  • 出版物名称:   JOURNAL OF ELECTRONIC MATERIALS
  • ISSN:   0361-5235 EI 1543-186X
  • 通讯作者地址:   SASTRA Univ
  • 被引频次:   5
  • DOI:   10.1007/s11664-017-5626-2
  • 出版年:   2017

▎ 摘  要

Ammonia adsorption on graphene (G) and graphene oxide (GO) was investigated through density functional theory calculations. In the GO system, the obtained binding energy, band gap, charge transfer and electronic structure revealed that the epoxide (GO-O) and hydroxyl groups (GO-OH) in GO enhance the NH3 adsorption, which leads to the chemisorption of NH3 on GO. The dissociation of NH3 to NH2 and formation of OH was also observed when the O and H atoms were separated at 0.985 , 1.019 , 1.035 , and 1.044 for various GO systems. The maximum charge transfer value was found to be 0.054 |e| with the binding energy of 1.143 eV for GO with a single epoxide (GO-1O) group. The charge transfer from NH3 to G or GO and the bond formation in this study agree with the reported experimental results.