| Title | Monolayer Honeycomb Borophene: A Promising Anode Material with a Record Capacity for Lithium-Ion and Sodium-Ion Batteries |
| Authors | Li, Jingzhen Tritsaris, Georgios A. Zhang, Xiuying Shi, Bowen Yang, Chen Liu, Shiqi Yang, Jie Xu, Linqiang Yang, Jinbo Pan, Feng Kaxiras, Efthimios Lu, Jing |
| Affiliation | Peking Univ, State Key Lab Mesoscop Phys, Beijing 0087, Peoples R China Peking Univ, Dept Phys, Beijing 0087, Peoples R China Harvard Univ, John A Paulson Sch Engn & Appl Sci, Cambridge, MA 02138 USA Peking Univ, Acad Adv Interdisciplinary Studies, Beijing 100871, Peoples R China Collaborat Innovat Ctr Quantum Matter, Beijing 100871, Peoples R China Peking Univ, Dept Elect, Key Lab Phys & Chem Nanodevices, Beijing 100871, Peoples R China Peking Univ, Sch Adv Mat, Shenzhen Grad Sch, Shenzhen 518055, Peoples R China Harvard Univ, Dept Phys, Cambridge, MA 02138 USA |
| Keywords | GENERALIZED GRADIENT APPROXIMATION TOTAL-ENERGY CALCULATIONS ENHANCED LI ADSORPTION 2-DIMENSIONAL BORON ELECTRODE MATERIAL SULFUR BATTERIES DIFFUSION GRAPHENE STORAGE NA |
| Issue Date | 27-Apr-2020 |
| Publisher | JOURNAL OF THE ELECTROCHEMICAL SOCIETY |
| Abstract | Two-dimensional (2D) materials are a promising candidate for the anode material of lithium-ion battery (LIB) and sodium-ion battery (NIB) for their unique physical and chemical properties. Recently, a honeycomb borophene (h-borophene) has been fabricated by molecular beam epitaxy (MBE) growth in ultra high vacuum. Here, we adopt the first-principles density functional theory calculations to study the performance of monolayer (ML) h-borophene as an anode material for the LIB and NIB. The binding energies of the ML h-borophene-Li/Na systems are all negative, indicating a steady adsorption process. The diffusion barriers of the Li and Na ions in h-borophene are 0.53 and 0.17 eV, respectively, and the anode overall open-circuit voltages for the LIB and NIB are 0.747 and 0.355 V, respectively. The maximum theoretical storage capacity of h-borophene is 1860 mAh.g(-1) for NIB and up to 5268 mAh.g(-1) for LIB. The latter is more than 14 times higher than that of commercially used graphite (372 mAh.g(-1)) and is also the highest theoretical capacity among all the 2D materials for the LIB discovered to date. Our study suggests that h-borophene is a promising anode material for high capacity LIBs and NIBs. (C) 2020 The Author(s). Published on behalf of The Electrochemical Society by IOP Publishing Limited. |
| URI | http://hdl.handle.net/20.500.11897/588871 |
| ISSN | 0013-4651 |
| DOI | 10.1149/1945-7111/ab8a9b |
| Indexed | SCI(E) Scopus EI |
| Appears in Collections: | 其他实验室 人工微结构和介观物理国家重点实验室 前沿交叉学科研究院 信息科学技术学院 纳米器件物理与化学教育部重点实验室 新材料学院 |
