Citation: JinxiaLiang, Xiaofeng Yang, Congqiao Xu, TaoZhang, JunLi. Catalytic ativities of single-atom catalysts for CO oxidation:Pt₁/FeO_x vs. Fe₁/FeO_x[J]. Chinese Journal of Catalysis, ;2017, 38(9): 1566-1573. doi: 10.1016/S1872-2067(17)62879-1 shu

Catalytic ativities of single-atom catalysts for CO oxidation:Pt₁/FeO_x vs. Fe₁/FeO_x

JinxiaLiang ^a,b, ,
Xiaofeng Yang ^c ,
Congqiao Xu ^b ,
TaoZhang ^c ,
JunLi ^b

a Guizhou Provincial Key Laboratory of Computational Nano‐Material Science, Guizhou Synergetic Innovation Center of Scientific Big Data for Advanced Manufacturing Technology, Guizhou Education University, Guiyang 550018, Guizhou, China;
b Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China;
c State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning, China

Received Date: 29 May 2017
Revised Date: 26 June 2017

Fund Project: This work was supported by the National Natural Science Foundation of China (21503046, 21373206, 21203182), the National Basic Research Pro-gram of China (2013CB834603), the Natural Science Foundation of Guizhou Province of China (QKJ (2015)2122), Natural Science foundation of De-partment of Education of Guizhou Province (QJTD (2015)55 and ZDXK (2014)18), the GZEU startup package, the Open Fund of Shaanxi Key Labora-tory of Catalysis to JXL (SXKLC-2017-01).

An FeO_x-based Pt single-atom catalyst (SAC), Pt₁/FeO_x, has stimulated significant recent interest owing to its extraordinary activity toward CO oxidation. The concept of SAC has also been success-fully extended to other FeO_x supported transition metal systems both experimentally and theoreti-cally. However, the FeO_x substrate itself (denoted by Fe₁/FeO_x following the same nomenclature of Pt₁/FeO_x) as a typical transition metal oxide possesses a very low catalytic activity toward CO oxida-tion, although it can be viewed as Fe₁/FeO_x SAC. Here, to understand the catalytic mechanism of FeO_x-based SACs for CO oxidation, we have performed density functional theory calculations on Pt₁/FeO_x and Fe₁/FeO_x for CO oxidation to address the differences between these two SACs in terms of the catalytic mechanism of CO oxidation and the chemical behavior of the catalysts. Our calcula-tion results indicated that the catalytic cycle of Fe₁/FeO_x is much more difficult to accomplish than that of SAC Pt₁/FeO_x because of a high activation barrier (1.09 eV) for regeneration of the oxygen vacancy formed when the second CO₂ molecule desorbs from the surface. Moreover, density of states and Bader charge analysis revealed differences in the catalytic performance for CO oxidation by the SACs Fe₁/FeO_x and Pt₁/FeO_x. This work provides insights into the fundamental interactions between the single-atom Pt₁ and FeO_x substrate, and the exceptional catalytic performance of this system for CO oxidation.
- Single-atom catalyst,
- FeO_x substrate,
- Density functional theory,
- Heterogeneous catalysis,
- CO oxidation
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Catalytic ativities of single-atom catalysts for CO oxidation:Pt1/FeOx vs. Fe1/FeOx

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Catalytic ativities of single-atom catalysts for CO oxidation:Pt₁/FeO_x vs. Fe₁/FeO_x