Metallic Monolayer Ta2CS2: An Anode Candidate for Li+, Na+, K+, and Ca2+ Ion Batteries
Source abstract
Abstract
Exploiting two-dimensional (2D) metallic electrodes with high energy density and fast rate performance is crucial in rechargeable ion batteries. Herein, the electronic properties of 2D monolayer Ta2CS2 and its potential performance as 2D electrode candidate in Li+, Na+, K+, and Ca2+ ion batteries have been examined by utilizing first-principles calculations. The exfoliation of metallic monolayer Ta2CS2 is feasible owing to small cleavage energy of 0.64 J/m2 and thermodynamical stability. The Ta2CS2–metal atom complexes are energetically favorable through examining adsorption energies. Furthermore, the low diffusion barriers of 0.21 eV for Li and 0.09 eV for Na and the high specific capacity of 367.23 mA h/g could be achieved. In particular, the low average open-circuit voltage of 0.45 V for Na implies 2D Ta2CS2 to be a suitable anode candidate in Na-ion batteries. These results provide fundamental insights for 2D Ta2CS2 in the field of energy conversion and storage.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Advancements in Battery Materials · MXene and MAX Phase Materials · 2D Materials and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Electronic Science and Engineering, Key Laboratory of Photo-Electronic Thin Film Device and Technology of Tianjin, Engineering Research Center of Thin Film Optoelectronics Technology (Ministry of Education), Nankai University, Tianjin 300350, P. R. China
Shanxi Key Laboratory of Metal Forming Theory and Technology, School of Material Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, Shanxi, P. R. China
Research and Development Department, NICE Solar Energy Company Limited, Beijing 102209, P. R. China
Funding
Ministry of Science and Technology of the People's Republic of China · National Natural Science Foundation of China · Graduate Research Innovative Program of Tianjin
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