Metal-N-4@Graphene as Multifunctional Anchoring Materials for Na-S Batteries: First-Principles Study
文献类型：期刊论文
| 作者 | Yang, Kaishuai2; Liu, Dayong3 ; Sun, Yiling2; Qian, Zhengfang2; Zhong, Shengkui1; Wang, Renheng2
|
| 刊名 | NANOMATERIALS
 |
| 出版日期 | 2021-05-01 |
| 卷号 | 11 |
| 关键词 | anchoring materials shuttling effect Na-S battery metal-N-4@Graphene first-principles theory |
| DOI | 10.3390/nano11051197 |
| 通讯作者 | Sun, Yiling(sunyl@szu.edu.cn) ; Wang, Renheng(wangrh@szu.edu.cn) |
| 英文摘要 | Developing highly efficient anchoring materials to suppress sodium polysulfides (NaPSs) shuttling is vital for the practical applications of sodium sulfur (Na-S) batteries. Herein, we systematically investigated pristine graphene and metal-N-4@graphene (metal = Fe, Co, and Mn) as host materials for sulfur cathode to adsorb NaPSs via first-principles theory calculations. The computing results reveal that Fe-N-4@graphene is a fairly promising anchoring material, in which the formed chemical bonds of Fe-S and N-Na ensure the stable adsorption of NaPSs. Furthermore, the doped transition metal iron could not only dramatically enhance the electronic conductivity and the adsorption strength of soluble NaPSs, but also significantly lower the decomposition energies of Na2S and Na2S2 on the surface of Fe-N-4@graphene, which could effectively promote the full discharge of Na-S batteries. Our research provides a deep insight into the mechanism of anchoring and electrocatalytic effect of Fe-N-4@graphene in sulfur cathode, which would be beneficial for the development of high-performance Na-S batteries. |
| WOS关键词 | LITHIUM-SULFUR BATTERIES ; TOTAL-ENERGY CALCULATIONS ; ELASTIC BAND METHOD ; DOPED GRAPHENE ; CELL CHEMISTRY ; PERFORMANCE ; CARBON ; FE ; POLYSULFIDES ; ADSORPTION |
| 资助项目 | Science and Technology Innovation Commission of Shenzhen[JCYJ20180507181858539] ; Science and Technology Innovation Commission of Shenzhen[JCYJ20190808173815205] ; Guangdong Basic and Applied Basic Research Foundation[2019A1515012111] ; National Natural Science Foundation of China[51804199] ; 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 ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000657047000001 |
| 出版者 | MDPI |
| 资助机构 | Science and Technology Innovation Commission of Shenzhen ; 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/334002/122605]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Sun, Yiling; Wang, Renheng |
| 作者单位 | 1.Hainan Trop Ocean Univ, Sch Marine Sci & Technol, Sanya 572000, Peoples R China 2.Shenzhen Univ, Coll Phys & Optoelect Engn, Key Lab Optoelect Devices & Syst, Minist Educ & Guangdong Prov, Shenzhen 518060, Peoples R China 3.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei 230031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Kaishuai,Liu, Dayong,Sun, Yiling,et al. Metal-N-4@Graphene as Multifunctional Anchoring Materials for Na-S Batteries: First-Principles Study[J]. NANOMATERIALS,2021,11. |
| APA | Yang, Kaishuai,Liu, Dayong,Sun, Yiling,Qian, Zhengfang,Zhong, Shengkui,&Wang, Renheng.(2021).Metal-N-4@Graphene as Multifunctional Anchoring Materials for Na-S Batteries: First-Principles Study.NANOMATERIALS,11. |
| MLA | Yang, Kaishuai,et al."Metal-N-4@Graphene as Multifunctional Anchoring Materials for Na-S Batteries: First-Principles Study".NANOMATERIALS 11(2021). |
入库方式： OAI收割
来源：合肥物质科学研究院
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