期刊
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
卷 417, 期 -, 页码 28-35出版社
ELSEVIER
DOI: 10.1016/j.molcata.2016.03.008
关键词
Single Co atom; Noble-metal-free; CO oxidation; Pyridinic N; Density functional theory
资金
- National Natural Science Foundation of China [11174070, 11474086, 51401078]
- Program for Science & Technology Innovation Talents in Universities of Henan Province [15HASTIT016]
The low operating temperature, high efficiency and noble-metal-free are the goal of the ideal catalysts. In present study, an efficient noble-metal-free catalyst for CO oxidation with a single cobalt atom incorporated with pyridinic nitrogen graphene (Co-N-3-gra) is proposed. The catalytic activity for CO oxidation via various mechanisms on the Co-N-3-gra catalyst is investigated using the first-principles method. It is found that the CO oxidation occurs preferably following the Langmuir-Hinshelwood mechanism (CO + O-2 -> OOCO -> CO2 + O) with an energy barrier of 0.86 eV for the rate-limiting step of OOCO formation. Our findings prove that the activity of noble-metal-free Co-N-3-gra catalyst is comparable to or even higher than some other single noble-metal-graphene based catalysts. (C) 2016 Published by Elsevier B.V.
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