First-principles calculations of bulk WX2 (X = Se, Te) as anode materials for Na ion battery. (10th August 2022)

• Record Type: Journal Article
• Authors: Mamoor, Muhammad; Lian, Ruqian; Wu, Xiaoyu; Wang, Yizhan; Saadoune, Ismael; Wei, Yingjin
• Is Part Of: Journal of physics. Volume 34:Number 32(2022)
• Publication Date: 2022-08-10
• Subjects: first-principles calculations -- density functional theory -- Na+ insertion -- dichalcogenides -- Na ion batteries; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ac7493
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: Two-dimensional transition metal dichalcogenides are promising anode materials for Na ion batteries (NIBs). In this study, we carried out a comprehensive investigation to analyze the structural, electrochemical characteristics, and diffusion kinetics of bulk WX2 (X = Se, Te) by employing first-principles calculation in the framework of density functional theory. We deeply studied the full intercalation of Na + in WX2 and diagnosed Na y X phase through conversion reaction mechanism. The voltage range of 2.05–0.48 V vs Na/Na + for Na y WSe2 and 2.26–0.65 V for Na y WTe2 ( y = 0–3) have been noted. Density of states analysis showed metallic behavior of WX2 (X = Se, Te) during sodiation. The facile pathways for Na + mobility through WX2 have shown that tungsten dichalcogenides are inferred as excellent electrode material for NIBs.