Mamoor Muhammad, Lian Ruqian, Wu Xiaoyu, Wang Yizhan, Saadoune Ismael, Wei Yingjin
Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012, People's Republic of China.
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.
J Phys Condens Matter. 2022 Jun 10;34(32). doi: 10.1088/1361-648X/ac7493.
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.
二维过渡金属二硫属化物是有前景的钠离子电池（NIBs）负极材料。在本研究中，我们在密度泛函理论框架下采用第一性原理计算，对块状WX（X = Se，Te）的结构、电化学特性和扩散动力学进行了全面研究。我们深入研究了Na在WX中的完全嵌入，并通过转化反应机理确定了NaX相。已记录到NaWSe相对于Na/Na的电压范围为2.05 - 0.48 V，NaWTe（= 0 - 3）的电压范围为2.26 - 0.65 V。态密度分析表明，在钠化过程中WX（X = Se，Te）具有金属行为。Na通过WX的迁移途径表明，二硫化钨被推断为用于NIBs的优异电极材料。
