Investigating the electronic properties and quantum capacitance of transition metal sulfides MS2 (M = Ti, Mo, W, V, Nb, Ta, Fe, Cu, Co): A DFT study for high-performance supercapacitors
IF 4.7 3区 材料科学Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Sharmila Sherin, Ripunjay Rai, Mangal S. Yadav, A.L. Sharma
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引用次数: 0
Abstract
Developing high-performance supercapacitors necessitates exploring advanced electrode materials with rapid charge-discharge kinetics, high power density, and long-term electrochemical stability. This study employs DFT to unravel the electronic properties, quantum capacitance (CQ), surface charge density(σ), and thermodynamical stability of nine transition metal disulfides (MS2: M = Ti, Mo, W, V, Nb, Ta, Fe, Cu, and Co), highlighting their potential as advanced supercapacitor electrodes. Computational analyses reveal significant contrasts in performance, with layered TiS2, TaS2, and MoS2 exhibiting high CQ values of 1313.41 μF cm−2, 1111.29 μF cm−2, and 943.75 μF cm−2, respectively. Remarkably, non-layered FeS2 exhibits a competitive CQ value of 923.73 μF cm−2 while ranking as the thermodynamically most stable compound. σ analysis further revealed TiS2 (710.84 μC cm−2) and FeS2 (653.14 μC cm−2) as top performers, confirming their suitability as anode materials. In contrast, CuS2 and CoS2 have low CQ, underscoring their limited utility. The findings guide electrode material selection and encourage experimental and engineering strategies, such as heterostructure and defect modulation, to fully unlock these systems' potential. A strong correlation between DFT-predicted and experimental capacitance values validates the computational framework, confirming its reliability for guiding future electrode material design.
期刊介绍:
Materials Chemistry and Physics is devoted to short communications, full-length research papers and feature articles on interrelationships among structure, properties, processing and performance of materials. The Editors welcome manuscripts on thin films, surface and interface science, materials degradation and reliability, metallurgy, semiconductors and optoelectronic materials, fine ceramics, magnetics, superconductors, specialty polymers, nano-materials and composite materials.