Boron-/Fe-codoped graphene as high-activity single-atom catalyst

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.