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

Muhammad Mamoor; Ruqian Lian; Xiaoyu Wu; Yizhan Wang; Ismael Saadoune; Yingjin Wei

doi:10.1088/1361-648X/ac7493

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

J Phys Condens Matter. 2022 Jun 10;34(32). doi: 10.1088/1361-648X/ac7493.

Authors

Muhammad Mamoor¹, Ruqian Lian², Xiaoyu Wu¹, Yizhan Wang¹, Ismael Saadoune^{3

4}, Yingjin Wei¹

Affiliations

¹ Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012, People's Republic of China.
² Key Laboratory of Optic-Electronic Information and Materials of Hebei Province, National-Local Joint Engineering Laboratory of New Energy Photoelectric Devices, College of Physics Science and Technology, Hebei University, Baoding 071002, People's Republic of China.
³ IMED, Cadi Ayyad University (UCA), Av. A. El Khattabi, P.B. 549, Marrakesh, Morocco.
⁴ Technology Development Cell (Techcell), Mohammed VI Polytechnic University, Lot 660, Hay Moulay Rachid, Ben Guerir 43150, Morocco.

PMID: 35636407
DOI: 10.1088/1361-648X/ac7493

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 WX₂and diagnosed Na_yX phase through conversion reaction mechanism. The voltage range of 2.05-0.48 V vs Na/Na⁺for Na_yWSe₂and 2.26-0.65 V for Na_yWTe₂(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 WX₂have shown that tungsten dichalcogenides are inferred as excellent electrode material for NIBs.

Keywords: Na ion batteries; Na+ insertion; density functional theory; dichalcogenides; first-principles calculations.