• 文献标题:   Stability of pyridine-like and pyridinium-like nitrogen in graphene
  • 文献类型:   Article
  • 作  者:   WANG XL, HOU CJ, ZHENG XH, ZENG Z
  • 作者关键词:   first principle, nitrogen doped graphene, pyridine, pyridinium, hydrogen termination
  • 出版物名称:   JOURNAL OF PHYSICSCONDENSED MATTER
  • ISSN:   0953-8984 EI 1361-648X
  • 通讯作者地址:   Chinese Acad Sci
  • 被引频次:   0
  • DOI:   10.1088/1361-648X/ab11a8
  • 出版年:   2019

▎ 摘  要

Identification of N configurations in N-doped graphene is important to improve its functionalities. In most experiments, graphite-like, pyridine-like, and pyrrole-like N was usually chosen to assign the spectral features of N-doped graphene. Based on the first-principles simulations, we find that since one of nitrogen's electrons occupies the LUMO state, stability of pyridinium-like N (pyridine-like N with hydrogen termination) in multi-benzenes systems increases with the HOMO-LUMO gap decreasing. Therefore, unlike benzene with a large HOMO-LUMO gap, pyridinium-like N is a stable configuration in graphene with zero band gap, and the pyridinium-like N should be considered during the assignments of N configurations even under the environments with higher temperatures and lower hydrogen partial pressure than ambient conditions.