Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 136, Issue 8, Pages -Publisher
SPRINGER
DOI: 10.1007/s00214-017-2121-z
Keywords
Single-atom catalysts; n-p codoping; First-principles calculations; Graphene; Heterogeneous catalysis
Categories
Funding
- National Natural Science Foundation of China [21373131, 21571119]
- Program for New Century Excellent Talents in University [NCET-12-1035]
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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.
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