| Van der Waals Transition Metal Carbo-Chalcogenides: Theoretical Screening and Charge Storage | |
| Hu, Tao1; Wang, Mengting1,2; Cai, Chenlin1; Cheng, Renfei3; Wang, Junchao3,4; Guo, Chunxian1; Ren, Lijun5; Li, Chang Ming1; Wang, Xiaohui3 | |
| 通讯作者 | Li, Chang Ming(ecmli@usts.edu.cn) ; Wang, Xiaohui(wang@imr.ac.cn) |
| 2024-05-16 | |
| 发表期刊 | SMALL
 |
| ISSN | 1613-6810 |
| 页码 | 8 |
| 摘要 | High-rate lithium/sodium ion batteries or capacitors are the most promising functional units to achieve fast energy storage that highly depends on charge host materials. Host materials with lamellar structures are a good choice for hybrid charge storage hosts (capacitor or redox type). Emerging layered transition metal carbo-chalcogenides (TMCC) with homogeneous sulfur termination are especially attractive for charge storage. Using density functional theory calculations, six of 30 potential TMCC are screened to be stable, metallic, anisotropic in electronic conduction and mechanical properties due to the lamellar structures. Raman, infrared active modes and frequencies of the six TMCC are well assigned. Interlayer coupling, especially binding energies predict that the bulk layered materials can be easily exfoliated into 2D monolayers. Moreover, Ti2S2C, Zr2S2C are identified as the most gifted Li+/Na+ anode materials with relatively high capacities, moderate volume expansion, relatively low Li+/Na+ migration barriers for batteries or ion-hybrid capacitors. This work provides a foundation for rational materials design, synthesis, and identification of the emerging 2D family of TMCC. A family of conductive van der Waals solid, transition metal carbo-chalcogenide is screened and predicted to be an excellent Li+/Na+ host, storing near double-layer lithium/sodium and maintaining the structure and voltage, combining with open ion migration paths, holds promises as novel rechargeable battery materials. image |
| 关键词 | DFT calculations rechargeable ion battery stability transition metal carbo-chalcogenide van der Waals solid |
| 资助者 | National Natural Science Foundation of China ; Natural Science Foundation of Suzhou University of Science and Technology |
| DOI | 10.1002/smll.202402076 |
| 收录类别 | SCI |
| 语种 | 英语 |
| 资助项目 | National Natural Science Foundation of China ; Natural Science Foundation of Suzhou University of Science and Technology[341930019] ; [51902218] ; [21972102] |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| WOS类目 | Chemistry, Multidisciplinary ; Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter |
| WOS记录号 | WOS:001224518800001 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.imr.ac.cn/handle/321006/186206 |
| 专题 | 中国科学院金属研究所 |
| 通讯作者 | Li, Chang Ming; Wang, Xiaohui |
| 作者单位 | 1.Suzhou Univ Sci & Technol, Sch Mat Sci & Engn, Suzhou 215009, Peoples R China 2.Monash Univ, Dept Chem & Biol Engn, Wellington Rd, Clayton, Vic 3800, Australia 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 4.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 5.Shanxi Prov Supercomp Ctr, Tianjiahui St, Lvliang 033300, Shanxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hu, Tao,Wang, Mengting,Cai, Chenlin,et al. Van der Waals Transition Metal Carbo-Chalcogenides: Theoretical Screening and Charge Storage[J]. SMALL,2024:8. |
| APA | Hu, Tao.,Wang, Mengting.,Cai, Chenlin.,Cheng, Renfei.,Wang, Junchao.,...&Wang, Xiaohui.(2024).Van der Waals Transition Metal Carbo-Chalcogenides: Theoretical Screening and Charge Storage.SMALL,8. |
| MLA | Hu, Tao,et al."Van der Waals Transition Metal Carbo-Chalcogenides: Theoretical Screening and Charge Storage".SMALL (2024):8. |
| 条目包含的文件 | 条目无相关文件。 | |||||
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