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

被引：9

作者：

Mamoor, Muhammad ^{[1
]}

Lian, Ruqian ^{[2
]}

Wu, Xiaoyu ^{[1
]}

Wang, Yizhan ^{[1
]}

Saadoune, Ismael ^{[3
,4
]}

Wei, Yingjin ^{[1
]}

机构：

[1] Jilin Univ, Coll Phys, Minist Educ, Key Lab Phys & Technol Adv Batteries, Changchun 130012, Peoples R China

[2] Hebei Univ, Coll Phys Sci & Technol, Natl Local Joint Engn Lab New Energy Photoelectr, Key Lab Opt Elect Informat & Mat Hebei Prov, Baoding 071002, Peoples R China

[3] Cadi Ayyad Univ UCA, IMED, Av A El Khattabi,PB 549, Marrakech, Morocco

[4] Mohammed VI Polytech Univ, Technol Dev Cell Techcell, Lot 660, Hay Moulay Rachid 43150, Ben Guerir, Morocco

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2022年 / 34卷 / 32期

基金：

中国国家自然科学基金;

关键词：

first-principles calculations; density functional theory; Na+ insertion; dichalcogenides; Na ion batteries; MOS2; STORAGE;

D O I：

10.1088/1361-648X/ac7493

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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.

引用

页数：8

共 31 条

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