Jiangtao Yin, Lingxia Li, Wenbo Zhang, Di Liu, Junqiang Ren, Xin Guo, Xuefeng Lu
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引用次数: 0
Abstract
As a class of two-dimensional transition metal compounds, MXene has become the most potential alternative electrode materials because of its fascinating properties. In this contribution, the electrochemical properties of Zr2N with O and S groups for K-ion battery are explored. The O and S functional groups have high electronegativity and high affinity with K-ion; the results show that the most stable adsorption site of Zr2NO2 and Zr2NS2 models is on the bottom Zr atom; with regard to the Zr2N model, it is located at above the N atom; and the corresponding adsorption energy on the surface of Zr2NO2 and Zr2NS2 models is far less than that Zr2N model. The differential charge density map and atomic population indicated obvious electron transfer between the adsorbed atom and monolayer, which proved that there is some chemisorption. With regard to the electrochemical performance, K-ion has low open-circuit voltage and high theoretical specific capacity on Zr2N, Zr2NO2, and Zr2NS2 models, and the migration barrier is smaller than that of common two-dimensional materials. A series of results suggest that Zr2N, Zr2NO2, and Zr2NS2 can be applied as potential anode materials for K-ion batteries.
期刊介绍：
The Journal of Solid State Electrochemistry is devoted to all aspects of solid-state chemistry and solid-state physics in electrochemistry.
The Journal of Solid State Electrochemistry publishes papers on all aspects of electrochemistry of solid compounds, including experimental and theoretical, basic and applied work. It equally publishes papers on the thermodynamics and kinetics of electrochemical reactions if at least one actively participating phase is solid. Also of interest are articles on the transport of ions and electrons in solids whenever these processes are relevant to electrochemical reactions and on the use of solid-state electrochemical reactions in the analysis of solids and their surfaces.
The journal covers solid-state electrochemistry and focusses on the following fields: mechanisms of solid-state electrochemical reactions, semiconductor electrochemistry, electrochemical batteries, accumulators and fuel cells, electrochemical mineral leaching, galvanic metal plating, electrochemical potential memory devices, solid-state electrochemical sensors, ion and electron transport in solid materials and polymers, electrocatalysis, photoelectrochemistry, corrosion of solid materials, solid-state electroanalysis, electrochemical machining of materials, electrochromism and electrochromic devices, new electrochemical solid-state synthesis.
The Journal of Solid State Electrochemistry makes the professional in research and industry aware of this swift progress and its importance for future developments and success in the above-mentioned fields.
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