• 文献标题:   Boron-/Fe-codoped graphene as high-activity single-atom catalyst
  • 文献类型:   Article
  • 作  者:   WANG XN, ZHOU HY, YAN Z, ZHANG XY, JIA JF, WU HS
  • 作者关键词:   singleatom catalyst, np codoping, firstprinciples calculation, graphene, heterogeneous catalysi
  • 出版物名称:   THEORETICAL CHEMISTRY ACCOUNTS
  • ISSN:   1432-881X EI 1432-2234
  • 通讯作者地址:   Shanxi Normal Univ
  • 被引频次:   1
  • DOI:   10.1007/s00214-017-2121-z
  • 出版年:   2017

▎ 摘  要

The well-dispersed single-metal atom with high activity on the support is the important prerequisite to the application of the single-atom catalysts (SACs). In this study, we find that the inexpensive metal, iron (Fe), onto boron (B)-doped graphene based on n-p codoping approach can effectively form stale and high-activity SACs. As a prototype example, we check CO oxidation reaction on B-/Fe-codoped graphene. It is firstly shown that well-dispersed Fe atom can be realized with the help of stronger electrostatic attraction from the n-type Fe- and p-type B-doped graphene. Secondly, the maximum energy barrier of CO oxidation on B-/Fe-codoped graphene is 0.692 eV by the Eley-Rideal mechanism. Further analysis indicates that spin state of the O-2 plays an important role in the CO oxidation on B-/Fe-codoped graphene.