Groß Axel
Helmholtz Institute Ulm (HIU) Electrochemical Energy Storage, Helmholtzstrasse 11, 89069, Ulm, Germany.
Institute of Theoretical Chemistry, Ulm University, Albert-Einstein-Allee 11, 89069, Ulm, Germany.
Top Curr Chem (Cham). 2018 Apr 23;376(3):17. doi: 10.1007/s41061-018-0194-3.
There is a strong need to improve the efficiency of electrochemical energy storage, but progress is hampered by significant technological and scientific challenges. This review describes the potential contribution of atomic-scale modeling to the development of more efficient batteries, with a particular focus on first-principles electronic structure calculations. Numerical and theoretical obstacles are discussed, along with ways to overcome them, and some recent examples are presented illustrating the insights into electrochemical energy storage that can be gained from quantum chemical studies.
提高电化学储能效率的需求十分迫切，但重大的技术和科学挑战阻碍了进展。本综述描述了原子尺度建模对开发更高效电池的潜在贡献，特别关注第一性原理电子结构计算。讨论了数值和理论障碍以及克服这些障碍的方法，并给出了一些近期的例子，说明从量子化学研究中可以获得的关于电化学储能的见解。
