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.
Funder
Science and Technology Department of Jilin Province
National Natural Science Foundation of China
OCP-CNRST within the APR&D Programme
Subject
Condensed Matter Physics,General Materials Science
Cited by
4 articles.
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