Tetragonal and trigonal mo2b2 monolayers: two new low-dimensional materials for li-ion and na-ion batteries
文献类型：期刊论文
| 作者 | Bo, Tao1,2; Liu, Peng-Fei1,2; Zhang, Junrong1,2; Wang, Fangwei1,2,3; Wang, Bao-Tian1,2,4 |
| 刊名 | Physical chemistry chemical physics
 |
| 出版日期 | 2019-03-07 |
| 卷号 | 21期号:9页码:5178-5188 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c9cp00012g |
| 通讯作者 | Wang, bao-tian(wangbt@ihep.ac.cn) |
| 英文摘要 | In this study, we report two new mo2b2 monolayers and investigate their stabilities, electronic structures, lattice dynamics, and properties as anode materials for energy storage by using the crystal structure prediction technique and first-principles method. the calculated phonon spectra and electrical structures indicate that our predicted tetragonal and trigonal mo2b2 (tetr- and tri-mo2b2) monolayers possess excellent electronic conductivity and great stability. the adsorption energies of li/na on them are negative enough to ensure stability and safety under operating conditions. besides, tetr-mo2b2 possesses a theoretical specific capacity of approximate to 251 ma h g(-1) for both li- and na-ion batteries (libs and nibs), while tri-mo2b2 possesses approximate to 251 and approximate to 188 ma h g(-1) for libs and nibs, respectively. the diffusion energy barriers of li/na over tetr- (0.029/0.010 ev) and tri- (0.023/0.013 ev) mo2b2 are very small, indicating their excellent charge/discharge capability. in addition, the low electrode potential of li/na-intercalated tetr- and tri-mo2b2 is beneficial to their performance as anode materials. this work is of great importance for widening the families of both anode materials for libs/nibs and two-dimensional transition metal borides. |
| WOS关键词 | PROMISING ANODE MATERIALS ; HIGH SPECIFIC CAPACITY ; LITHIUM-ION ; AB-INITIO ; DIRECTIONAL DIFFUSION ; ELECTRONIC-PROPERTIES ; SODIUM ; PERFORMANCE ; GRAPHENE ; INTERCALATION |
| 资助项目 | National Natural Science Foundation of China[11675255] ; National Natural Science Foundation of China[11634008] ; National Natural Science Foundation of China[11675195] ; National Key Basic Research Program[2017YFA0403700] ; China Postdoctoral Science Foundation[2018M641477] ; Guangdong Provincial Department of Science and Technology, China[2018A0303100013] |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000461722700046 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 资助机构 | National Natural Science Foundation of China ; National Key Basic Research Program ; China Postdoctoral Science Foundation ; Guangdong Provincial Department of Science and Technology, China |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2160618 |
| 专题 | 高能物理研究所 |
| 通讯作者 | Wang, Bao-Tian |
| 作者单位 | 1.Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China 2.Dongguan Neutron Sci Ctr, Dongguan 523803, Peoples R China 3.Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100080, Peoples R China 4.Shanxi Univ, Collaborat Innovat Ctr Extreme Opt, Taiyuan 030006, Shanxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Bo, Tao,Liu, Peng-Fei,Zhang, Junrong,et al. Tetragonal and trigonal mo2b2 monolayers: two new low-dimensional materials for li-ion and na-ion batteries[J]. Physical chemistry chemical physics,2019,21(9):5178-5188. |
| APA | Bo, Tao,Liu, Peng-Fei,Zhang, Junrong,Wang, Fangwei,&Wang, Bao-Tian.(2019).Tetragonal and trigonal mo2b2 monolayers: two new low-dimensional materials for li-ion and na-ion batteries.Physical chemistry chemical physics,21(9),5178-5188. |
| MLA | Bo, Tao,et al."Tetragonal and trigonal mo2b2 monolayers: two new low-dimensional materials for li-ion and na-ion batteries".Physical chemistry chemical physics 21.9(2019):5178-5188. |
入库方式： iSwitch采集
来源：高能物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。