Revealing the Tunable Effects of Single Metal Atoms Supported on Nitrogen-Doped Carbon Nanotubes during NO Oxidation from Microkinetic Simulation
文献类型：期刊论文
| 作者 | Si, Chaowei2,3; Yang, Min2,3; Li, Bo1 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2022-10-19 |
| 页码 | 7 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/acs.jpcc.2c03996 |
| 通讯作者 | Li, Bo(boli@imr.ac.cn) |
| 英文摘要 | 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:000876696600001 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | 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) |
| 源URL | [http://ir.imr.ac.cn/handle/321006/176352]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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