Unveiling the role of oxygen vacancies on different crystal planes of ceria in catalytic toluene oxidation: Evidence from molecular dynamics and in situ DRIFTS
文献类型：期刊论文
| 作者 | Mao, Lutao4,5; Song, Zhongxian2; Fan, Jie4; Wang, Kai2; Cui, Yang4; Guo, Lili4; Zhang, Ke4; He, Qiusheng3; Zhang, Runqi3; Wang, Xinming1 |
| 刊名 | SEPARATION AND PURIFICATION TECHNOLOGY
 |
| 出版日期 | 2025-07-08 |
| 卷号 | 360页码:14 |
| 关键词 | Volatile organic compounds Metal oxide catalysts Catalytic oxidation Oxygen vacancy Rate-determining step |
| ISSN号 | 1383-5866 |
| DOI | 10.1016/j.seppur.2024.131131 |
| 英文摘要 | Oxygen vacancy defect engineering is an efficient tactic in metal oxide catalysts for the oxidation of volatile organic compounds (VOCs). Herein, a series of CeO2 catalysts with different dominant crystal planes ((111), (220), (311), and (200)) were successfully synthesized via a facile one-step hydrothermal method. The catalytic oxidation performance for toluene followed the order: (111) > (220) > (311) > (200). Molecular dynamics simulation directly demonstrated that toluene molecule was more readily adsorbed on the (111) crystal planes of CeO2 at actual reaction temperature. The characterization results revealed the local microenvironment of oxygen vacancy could be tailored by different exposed crystal planes, in which (111) crystal planes could induce more coordinative unsaturated sites and then generate more Ce3+-V-O-Ce4+ sites. The in-situ DRIFT spectra further elucidated the catalytic toluene oxidation pathways over these CeO2 catalysts. For the NC-CeO2 (200) catalyst, the insufficient oxygen vacancies made it difficult for gaseous oxygen to backfill onto the surface of catalyst, which induced dehydrogenation of methyl group was the rate-determining step. While the toluene on the surface of NP-CeO2 (111) could be immediately transformed into benzyl alcohol. With the assistance of electrophilic oxygen species, the benzyl alcohol was further oxidized into benzaldehyde, benzoic acid, maleic anhydride, H2O, and CO2. This work provides valuable insights into the design of efficient CeO2 catalysts for VOCs degradation and advances the understanding of their catalytic mechanisms. |
| WOS研究方向 | Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:001394475400001 |
| 源URL | [http://ir.gig.ac.cn/handle/344008/81845]  |
| 专题 | 有机地球化学国家重点实验室 |
| 通讯作者 | Fan, Jie; He, Qiusheng |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab Organ Geochem, Guangzhou Inst Geochem, Guangzhou 510640, Peoples R China 2.Henan Univ Urban Construct, Fac Environm & Municipal Engn, Pingdingshan 467036, Peoples R China 3.Shanxi Polytech Coll, Dept Mat & Environm Engn, Taiyuan 030006, Peoples R China 4.Taiyuan Univ Sci & Technol, Sch Environm & Resources, Shanxi Prov Key Lab Coordinated Management & Contr, Taiyuan 030024, Peoples R China 5.Taiyuan Univ Sci & Technol, Sch Mat Sci & Engn, Taiyuan 030024, Peoples R China |
| 推荐引用方式 GB/T 7714 | Mao, Lutao,Song, Zhongxian,Fan, Jie,et al. Unveiling the role of oxygen vacancies on different crystal planes of ceria in catalytic toluene oxidation: Evidence from molecular dynamics and in situ DRIFTS[J]. SEPARATION AND PURIFICATION TECHNOLOGY,2025,360:14. |
| APA | Mao, Lutao.,Song, Zhongxian.,Fan, Jie.,Wang, Kai.,Cui, Yang.,...&Wang, Xinming.(2025).Unveiling the role of oxygen vacancies on different crystal planes of ceria in catalytic toluene oxidation: Evidence from molecular dynamics and in situ DRIFTS.SEPARATION AND PURIFICATION TECHNOLOGY,360,14. |
| MLA | Mao, Lutao,et al."Unveiling the role of oxygen vacancies on different crystal planes of ceria in catalytic toluene oxidation: Evidence from molecular dynamics and in situ DRIFTS".SEPARATION AND PURIFICATION TECHNOLOGY 360(2025):14. |
入库方式： OAI收割
来源：广州地球化学研究所
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