Computational Auxiliary for the Progress of Sodium-Ion Solid-State Electrolytes
文献类型：期刊论文
| 作者 | Yang, Kaishuai1; Liu, Dayong2 ; Qian, Zhengfang1; Jiang, Dongting1; Wang, Renheng1
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| 刊名 | ACS NANO
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| 出版日期 | 2021-11-23 |
| 卷号 | 15 |
| 关键词 | sodium-ion solid-state electrolytes all-solid-state sodium batteries computational auxiliary ab initio calculations molecular dynamics simulations nanoscale insight ion transport mechanisms sodium-ion conductor |
| ISSN号 | 1936-0851 |
| DOI | 10.1021/acsnano.1c07476 |
| 通讯作者 | Wang, Renheng(wangrh@szu.edu.cn) |
| 英文摘要 | All-solid-state sodium batteries (ASSBs) have attracted ever-increasing attention due to their enhanced safety, high energy density, and the abundance of raw materials. One of the remaining key issues for the practical ASSB is the lack of good superionic and electrochemical stable solid-state electrolytes (SEs). Design and manufacturing specific functional materials used as high-performance SEs require an in-depth understanding of the transport mechanisms and electrochemical properties of fast sodium-ion conductors on an atomic level. On account of the continuous progress and development of computing and programming techniques, the advanced computational tools provide a powerful and convenient approach to exploit particular functional materials to achieve that aim. Herein, this review primarily focuses on the advanced computational methods and ion migration mechanisms of SEs. Second, we overview the recent progress on state-of-the-art solid sodium-ion conductors, including Na-beta-alumina, sulfide-type, NASICON-type, and antiperovskite-type sodium-ion SEs. Finally, we outline the current challenges and future opportunities. Particularly, this review highlights the contributions of the computational studies and their complementarity with experiments in accelerating the study progress of high-performance sodium-ion SEs for ASSBs. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; TOTAL-ENERGY CALCULATIONS ; SUPERIONIC CONDUCTOR ; CRYSTAL-STRUCTURE ; BETA-ALUMINA ; ELECTRICAL-PROPERTIES ; ANTI-PEROVSKITE ; SINGLE-CRYSTAL ; LITHIUM ; NA |
| 资助项目 | Science and Technology I n n o v a t i o n C o m m i s s i o n o f S h e n z h e n[JCYJ20180507181858539] ; Science and Technology I n n o v a t i o n C o m m i s s i o n o f S h e n z h e n[JCYJ20190808173815205] ; Guangdong Basic and Applied Basic Research Foundation[2019A1515012111] ; National Natural Science Foundation of China[51804199] ; National Natural Science Foundation of China[11974354] ; Shenzhen Science and Technology Program[KQTD20180412181422399] ; National Key R&D Program of China[2019YFB2204500] |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000747115200013 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | Science and Technology I n n o v a t i o n C o m m i s s i o n o f S h e n z h e n ; Guangdong Basic and Applied Basic Research Foundation ; National Natural Science Foundation of China ; Shenzhen Science and Technology Program ; National Key R&D Program of China |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/127599]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Wang, Renheng |
| 作者单位 | 1.Shenzhen Univ, Key Lab Optoelect Devices & Syst, Minist Educ & Guangdong Prov, Shenzhen 518060, Peoples R China 2.Chinese Acad Sci, HFIPS, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Kaishuai,Liu, Dayong,Qian, Zhengfang,et al. Computational Auxiliary for the Progress of Sodium-Ion Solid-State Electrolytes[J]. ACS NANO,2021,15. |
| APA | Yang, Kaishuai,Liu, Dayong,Qian, Zhengfang,Jiang, Dongting,&Wang, Renheng.(2021).Computational Auxiliary for the Progress of Sodium-Ion Solid-State Electrolytes.ACS NANO,15. |
| MLA | Yang, Kaishuai,et al."Computational Auxiliary for the Progress of Sodium-Ion Solid-State Electrolytes".ACS NANO 15(2021). |
入库方式： OAI收割
来源：合肥物质科学研究院
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