| Monolayer zr2b2: a promising two-dimensional anode material for li-ion batteries | |
| Yuan, Guanghui1; Bo, Tao3,4; Qi, Xiang1,2; Liu, Peng-Fei3,4; Huang, Zongyu1,2; Wang, Bao-Tian3,4,5,6 | |
| 刊名 | Applied surface science
 |
| 2019-06-30 | |
| 卷号 | 480页码:448-453 |
| 关键词 | First-principles Li-ion battery Anode material Monolayer zr2b2 |
| ISSN号 | 0169-4332 |
| DOI | 10.1016/j.apsusc.2019.02.222 |
| 通讯作者 | Huang, zongyu() ; Wang, bao-tian(wangbt@ihep.ac.cn) |
| 英文摘要 | Aiming to find an excellent anode material for li-ion batteries, we report the two-dimensional zr2b2 monolayer combining the density functional theory and crystal structure prediction techniques. we find that the monolayer zr2b2 has initial metallicity and good stability, and keeps excellent electrical conductivity during the whole process of lithiation. the adsorption energy of lithium is -0.628 ev, which is enough to make sure the stability of the processing of lithiation. furthermore, the ultralow diffusion energy barrier of li ion on the surface of the monolayer zr2b2 (17 mev) indicates an excellent charge-discharge rate. the theoretical specific capacity of 526 ma h g(-1) is larger than that of the commercial graphite electrode. all these results propose the hexagonal monolayer zr2b2 as an excellent anode material for li-ion batteries. |
| 资助项目 | National Natural Science Foundation of China[11504312] ; National Basic Research Program of China[2015CB921103] ; China Postdoctoral Science Foundation[2018M641477] ; Science and Technology Department, Guangdong Province, China[2018A0303100013] |
| WOS关键词 | HIGH-CAPACITY ; LITHIUM ; DIFFUSION ; BOROPHENE ; CARBIDE ; OXIDES |
| WOS研究方向 | Chemistry ; Materials Science ; Physics |
| WOS类目 | Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter |
| 语种 | 英语 |
| 出版者 | ELSEVIER SCIENCE BV |
| WOS记录号 | WOS:000463008200050 |
| 资助机构 | National Natural Science Foundation of China ; National Basic Research Program of China ; China Postdoctoral Science Foundation ; Science and Technology Department, Guangdong Province, China |
| 内容类型 | 期刊论文 |
| URI标识 | http://www.corc.org.cn/handle/1471x/2160837 |
| 专题 | 高能物理研究所 |
| 通讯作者 | Huang, Zongyu; Wang, Bao-Tian |
| 作者单位 | 1.Xiangtan Univ, Sch Phys & Optoelect, Xiangtan 411105, Hunan, Peoples R China 2.Xiangtan Univ, Hunan Key Lab Micronano Energy Mat & Devices, Xiangtan 411105, Hunan, Peoples R China 3.Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China 4.Dongguan Neutron Sci Ctr, Dongguan 523803, Peoples R China 5.Inst Appl Phys & Computat Math, Beijing 100088, Peoples R China 6.Shanxi Univ, Collaborat Innovat Ctr Extreme Opt, Taiyuan 030006, Shanxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yuan, Guanghui,Bo, Tao,Qi, Xiang,et al. Monolayer zr2b2: a promising two-dimensional anode material for li-ion batteries[J]. Applied surface science,2019,480:448-453. |
| APA | Yuan, Guanghui,Bo, Tao,Qi, Xiang,Liu, Peng-Fei,Huang, Zongyu,&Wang, Bao-Tian.(2019).Monolayer zr2b2: a promising two-dimensional anode material for li-ion batteries.Applied surface science,480,448-453. |
| MLA | Yuan, Guanghui,et al."Monolayer zr2b2: a promising two-dimensional anode material for li-ion batteries".Applied surface science 480(2019):448-453. |
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