期刊
ACS CATALYSIS
卷 9, 期 8, 页码 6864-6868出版社
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.9b01944
关键词
CO oxidation; nitrogen doping; density functional theory; graphene; single-atom catalyst; transition metals
资金
- U.S. Department of Energy (DOE) through the Office of Basic Energy Sciences (BES) [DE-FG02-05ER1S731]
- Center for Nanoscale Materials (CNM) at Argonne National Laboratory [DE-AC02-06CH11357]
- National Energy Research Scientific Computing Center (NERSC) [DE-AC02-0SCH11231]
- Alexander von Humboldt Foundation
We study 14 transition metals on pristine and N-doped graphene using density functional theory. For double vacancies, nitrogen doping increases the binding strength of harder transition metals to the support and reduces their oxygen affinity. Inversely, the oxygen affinity of softer metals increases. Since O-2, binding energies are correlated with the CO oxidation barrier in a volcano-like trend, doping also affects the activity of the single-atom catalyst. Among these systems, Fe atoms embedded in N-doped graphene are the most active CO oxidation catalysts. These insights can be used to guide the synthesis of highly active oxidation catalysts from nonprecious metals.
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