Structural Study of [Sc3O4(CO2)n]+ (n=2, 3) Complexes by Infrared Photodissociation Spectroscopy and Density Functional Calculations
文献类型：期刊论文
| 作者 | Liu, Pengcheng2,3; Han, Jia1; Yu, Haili4; Chen, Yan4; Zhou, Xiaoguo1,4 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2024-08-17 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.4c04163 |
| 通讯作者 | Han, Jia(jiahan@ustc.edu.cn) |
| 英文摘要 | The catalytic transformation of CO2 into valuable products has garnered wide interest owing to both economic and environmental benefits, in which the chemical fixation of CO2 into carbonate structures represents a crucial step that occurs on the adsorbed catalyst surfaces. Transition metal oxides with acidic and basic active sites have exhibited potential in promoting the carbonation of weakly bound CO2 molecules. Here, the interactions between CO2 molecules and the Sc3O4+ cation in the gas phase are investigated by using infrared photodissociation spectroscopy in conjunction with quantum chemical calculations. Both end-on and various carbonate-containing configurations, including center and bridge carbonate structures, have been theoretically identified for the CO2-coordinated ion-molecule complexes. Based on the comparison between the experimental spectra and simulated spectra of low-lying isomers in the CO2 antisymmetric stretching vibrational frequency region, isomers characterized by a bridge carbonate core structure are demonstrated to be the major contributors to the observed spectra. Examination of potential energy surfaces reveals lower energy barriers and simpler reaction routes for the conversion of molecularly bound CO2 into a bridge carbonate moiety, providing reasonable explanations for their prevalence in the experiments. |
| WOS关键词 | CARBON-DIOXIDE ACTIVATION ; CO2 ADSORPTION ; METAL ; BINDING ; COORDINATION ; KINETICS ; NIOBIUM ; OXIDES ; PATH |
| 资助项目 | National Natural Science Foundation of China[22073088] ; National Natural Science Foundation of China[91544228] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001293336500001 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/136094]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Han, Jia |
| 作者单位 | 1.Univ Sci & Technol China, Hefei Natl Res Ctr Phys Sci Microscale, Hefei 230026, Peoples R China 2.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Hefei Inst Phys Sci, Hefei 230031, Anhui, Peoples R China 3.Univ Sci & Technol China, Grad Sch, Sci Isl Branch, Hefei 230026, Peoples R China 4.Univ Sci & Technol China, Dept Chem Phys, Hefei 230026, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Pengcheng,Han, Jia,Yu, Haili,et al. Structural Study of [Sc3O4(CO2)n]+ (n=2, 3) Complexes by Infrared Photodissociation Spectroscopy and Density Functional Calculations[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2024. |
| APA | Liu, Pengcheng,Han, Jia,Yu, Haili,Chen, Yan,&Zhou, Xiaoguo.(2024).Structural Study of [Sc3O4(CO2)n]+ (n=2, 3) Complexes by Infrared Photodissociation Spectroscopy and Density Functional Calculations.JOURNAL OF PHYSICAL CHEMISTRY A. |
| MLA | Liu, Pengcheng,et al."Structural Study of [Sc3O4(CO2)n]+ (n=2, 3) Complexes by Infrared Photodissociation Spectroscopy and Density Functional Calculations".JOURNAL OF PHYSICAL CHEMISTRY A (2024). |
入库方式： OAI收割
来源：合肥物质科学研究院
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