Revealing the Tunable Effects of Single Metal Atoms Supported on Nitrogen-Doped Carbon Nanotubes during NO Oxidation from Microkinetic Simulation

doi:10.1021/acs.jpcc.2c03996

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	Revealing the Tunable Effects of Single Metal Atoms Supported on Nitrogen-Doped Carbon Nanotubes during NO Oxidation from Microkinetic Simulation
	Si, Chaowei 2,3; Yang, Min 2,3; Li, Bo 1
通讯作者	Li, Bo(boli@imr.ac.cn)
	2022-10-19
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY C
ISSN	1932-7447
页码	7
摘要	NO oxidation is one of the most used catalytic routes for NOx removal, which is a pressing environmental issue. As an emerging new class of catalysts, single atom catalysts (SACs) have demonstrated competitive catalytic capabilities compared with conventional noble metals regarding NO oxidation. It is of pivotal importance to understand the working principle and screen the best candidate SAC in NO oxidation. To this end, five SACs (Fe, Co, Ni, Cu, and Pt) have been examined and compared, which exhibit unique and hitherto unusual catalytic properties for NO oxidation as revealed from first principles calculations. The turnover frequency (TOF) of the Co SAC is estimated to be 0.33 s-1, which exceeded that of the conventional NO oxidation catalyst. The nitrogen dopants on the carbon nanotube support effectively adjust the properties of metal atoms, which significantly enhanced the adsorption of reactants. The trend of calculated adsorption energies is consistent with the variable d-band center of single metal atoms. It was found Eley-Rideal (E-R) is more favorable than Langmuir-Hinshelwood (L-H) for all SACs. The calculated TOF of SACs is well correlated with the oxygen adsorption energy. The current work demonstrates the great potential of SACs in NO oxidation and verified the strategy of carbon support dopant
资助者	Natural Science Foundation of Liao Ning Province ; Joint Research Fund Liaoning-Shenyang National Laboratory for Materials Science ; State Key Laboratory of Catalytic Materials and Reaction Engineering (RIPP) ; Special Program for Applied Research on Super Computation of the NSFC Guangdong Joint Fund (the second phase)
DOI	10.1021/acs.jpcc.2c03996
收录类别	SCI
语种	英语
资助项目	Natural Science Foundation of Liao Ning Province[2021-MS-004] ; Joint Research Fund Liaoning-Shenyang National Laboratory for Materials Science ; State Key Laboratory of Catalytic Materials and Reaction Engineering (RIPP) ; Special Program for Applied Research on Super Computation of the NSFC Guangdong Joint Fund (the second phase)[U1501501]
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:000876696600001
出版者	AMER CHEMICAL SOC
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/176353
专题	中国科学院金属研究所
通讯作者	Li, Bo
作者单位	1.Shenyang Normal Univ, Inst Catalysis Energy & Environm, Coll Chem & Chem Engn, Shenyang 110034, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Si, Chaowei,Yang, Min,Li, Bo. Revealing the Tunable Effects of Single Metal Atoms Supported on Nitrogen-Doped Carbon Nanotubes during NO Oxidation from Microkinetic Simulation[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2022:7.
APA	Si, Chaowei,Yang, Min,&Li, Bo.(2022).Revealing the Tunable Effects of Single Metal Atoms Supported on Nitrogen-Doped Carbon Nanotubes during NO Oxidation from Microkinetic Simulation.JOURNAL OF PHYSICAL CHEMISTRY C,7.
MLA	Si, Chaowei,et al."Revealing the Tunable Effects of Single Metal Atoms Supported on Nitrogen-Doped Carbon Nanotubes during NO Oxidation from Microkinetic Simulation".JOURNAL OF PHYSICAL CHEMISTRY C (2022):7.