Yuan Fei, Zhang Wenxin, Zhang Di, Wang Qiujun, Li Zhaojin, Li Wen, Sun Huilan, Wang Bo, Wu Yimin A
Hebei Key Laboratory of Flexible Functional Materials, School of Materials Science and Engineering, Hebei University of Science and Technology, Hebei 050018, People's Republic of China.
Department of Mechanical and Mechatronics Engineering, and Waterloo Institute of Nanotechnology, University of Waterloo, Waterloo, ON, N2L 3G1, Canada.
Nanotechnology. 2021 Sep 1;32(47). doi: 10.1088/1361-6528/abe4fa.
Carbonaceous materials and the composite materials of transition metals compounds in carbon matrix were widely used as anode for potassium-ion batteries (PIBs). During the research of these anode materials, first-principles calculations based on adsorption energy, density of states (DOSs) as well as diffusion energy barriers was regarded as an effectively approach to investigate their potassium storage mechanism. The underlying reasons for the improvement of electrochemical performance could be well illustrated via the corresponding calculations. Moreover, first-principles calculations also played a vital role to predict the material properties of electrodes before conducting experimental analysis. Hence, this review is to analyze in-depth the effect mechanism of K-adsorption energy, DOSs as well as diffusion energy barrier and so on for electrochemical performance of carbon-based anode materials. We summarized the corresponding research progress, the challenges of first principles calculations in PIBs, and proposed the corresponding strategies along with future perspectives for further development of carbon-based anode materials. This work not only can provide theoretical guidance for the development of anode materials with excellent physical and chemical properties, but also have reference significance for other energy storage systems.
碳质材料以及碳基过渡金属化合物复合材料被广泛用作钾离子电池（PIBs）的负极。在对这些负极材料的研究过程中，基于吸附能、态密度（DOSs）以及扩散能垒的第一性原理计算被视为研究其储钾机制的有效方法。通过相应的计算可以很好地阐释电化学性能改善的潜在原因。此外，第一性原理计算在进行实验分析之前预测电极材料性能方面也起着至关重要的作用。因此，本综述旨在深入分析钾吸附能、态密度以及扩散能垒等对碳基负极材料电化学性能的作用机制。我们总结了相应的研究进展、PIBs中第一性原理计算面临的挑战，并提出了相应的策略以及碳基负极材料进一步发展的未来展望。这项工作不仅可以为开发具有优异物理和化学性能的负极材料提供理论指导，而且对其他储能系统也具有参考意义。
