Highly Conductive and Stable Two-Dimensional WC4 Acting as an Efficient Anode Material for Alkali-Metal Ion Batteries: Insight from DFT
文献类型：期刊论文
| 作者 | Rehman, Javed1; Yu, Tong4; El-marghany, Adel2; Shibl, Mohamed F.3; Yang, Guochun1,5 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
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| 出版日期 | 2023-12-06 |
| 卷号 | 127期号:49页码:23592-23600 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/acs.jpcc.3c06452 |
| 通讯作者 | Yu, Tong(tyu@imr.ac.cn) ; Yang, Guochun(yanggc468@nenu.edu.cn) |
| 英文摘要 | Extensive studies have been carried out on two-dimensional (2D) metal carbides (MCs) as prospective nominees for alkali-metal ion batteries (AMIBs). These materials have attracted interest because of their substantial specific surface area, enabling them to accommodate a large quantity of metal ions along with their excellent diffusivity. However, the high metal content in these materials results in strong Coulomb's repulsive interactions with Li/Na/K ions, leading to a low storage capacity. To tackle this challenge, we have adjusted the carbon composition in 2D WC4 to enhance its storage capacity and mitigate the repulsive forces between W and Li/Na/K ions. Our computational analysis has revealed that the WC4 monolayer maintains dynamic and thermal stability, with a robust cohesive energy that supports its experimental synthesis. The WC4 monolayer, as an anode material, exhibits high electronic conductivity and diffusivity and rapid ion transfer rate, as verified by low activation energy barriers of 0.55 eV for Li-ion batteries (LIBs), 0.084 eV for Na-ion batteries (SIBs), and 0.081 eV for K-ion batteries (PIBs), which facilitate robust charging and discharging processes. Additionally, the average voltages calculated for Li-, Na-, and K-ion batteries are 0.65, 0.46, and 0.42 V, respectively. Consequently, the WC4 monolayer demonstrates impressive Li, Na, and K storage capacities, reaching 577, 462, and 462 mA h g(-1), respectively, for maximum loading. These results demonstrate that 2D WC4 as a promising anode material for alkali-ion batteries. |
| 资助项目 | National Natural Science Foundation of China[52203364] ; National Natural Science Foundation of China[52350410474] ; National Natural Science Foundation of China[2022M713214] ; China Postdoctoral Science Foundation[BX2021321] ; China National Postdoctoral Program for Innovative Talents[RSPD2023R667] ; Yanshan University, Qinhuangdao, China ; King Saud University, Riyadh, Saudi Arabia |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:001141578400001 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China ; China Postdoctoral Science Foundation ; China National Postdoctoral Program for Innovative Talents ; Yanshan University, Qinhuangdao, China ; King Saud University, Riyadh, Saudi Arabia |
| 源URL |  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Yu, Tong; Yang, Guochun |
| 作者单位 | 1.Yanshan Univ, Sch Mat Sci & Engn, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China 2.King Saud Univ, Coll Sci, Dept Chem, Riyadh 11451, Saudi Arabia 3.Cairo Univ, Fac Sci, Chem Dept, Cairo 12613, Egypt 4.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 5.Yanshan Univ, Sch Sci, Key Lab Microstruct Mat Phys Hebei Prov, Qinhuangdao 066004, Peoples R China |
| 推荐引用方式 GB/T 7714 | Rehman, Javed,Yu, Tong,El-marghany, Adel,et al. Highly Conductive and Stable Two-Dimensional WC4 Acting as an Efficient Anode Material for Alkali-Metal Ion Batteries: Insight from DFT[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2023,127(49):23592-23600. |
| APA | Rehman, Javed,Yu, Tong,El-marghany, Adel,Shibl, Mohamed F.,&Yang, Guochun.(2023).Highly Conductive and Stable Two-Dimensional WC4 Acting as an Efficient Anode Material for Alkali-Metal Ion Batteries: Insight from DFT.JOURNAL OF PHYSICAL CHEMISTRY C,127(49),23592-23600. |
| MLA | Rehman, Javed,et al."Highly Conductive and Stable Two-Dimensional WC4 Acting as an Efficient Anode Material for Alkali-Metal Ion Batteries: Insight from DFT".JOURNAL OF PHYSICAL CHEMISTRY C 127.49(2023):23592-23600. |
入库方式： OAI收割
来源：金属研究所
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