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 WX(X = Se, Te) by employing first-principles calculation in the framework of density functional theory. We deeply studied the full intercalation of Nain WXand diagnosed NaX phase through conversion reaction mechanism. The voltage range of 2.05-0.48 V vs Na/Nafor NaWSeand 2.26-0.65 V for NaWTe(= 0-3) have been noted. Density of states analysis showed metallic behavior of WX(X = Se, Te) during sodiation. The facile pathways for Namobility through WXhave shown that tungsten dichalcogenides are inferred as excellent electrode material for NIBs.
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