Highly Conductive and Stable Two-Dimensional WC<sub>4</sub> Acting as an Efficient Anode Material for Alkali-Metal Ion Batteries: Insight from DFT

doi:10.1021/acs.jpcc.3c06452

IMR OpenIR

	Highly Conductive and Stable Two-Dimensional WC₄ Acting as an Efficient Anode Material for Alkali-Metal Ion Batteries: Insight from DFT
	Rehman, Javed 1; Yu, Tong 4; El-marghany, Adel 2; Shibl, Mohamed F.3; Yang, Guochun 1,5
通讯作者	Yu, Tong(tyu@imr.ac.cn) ; Yang, Guochun(yanggc468@nenu.edu.cn)
	2023-12-06
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY C
ISSN	1932-7447
卷号	127 期号:49 页码:23592-23600
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.
资助者	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
DOI	10.1021/acs.jpcc.3c06452
收录类别	SCI
语种	英语
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
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:001141578400001
出版者	AMER CHEMICAL SOC
引用统计	被引频次：12[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/183521
专题	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.