Fundamental Challenges for Modeling Electrochemical Energy Storage Systems at the Atomic Scale

被引：15
作者：
Gross, Axel [1 ,2 ]
机构：
[1] Helmholtz Inst Ulm HIU Elect Energy Storage, Helmholtzstr 11, D-89069 Ulm, Germany
[2] Ulm Univ, Inst Theoret Chem, Albert Einstein Allee 11, D-89069 Ulm, Germany
来源：
TOPICS IN CURRENT CHEMISTRY | 2018年 / 376卷 / 03期
关键词：
Computer simulations; Density functional theory calculations; Electrochemical energy storage; Batteries; Electrode-electrolyte interfaces; MOLECULAR-DYNAMICS SIMULATIONS; DENSITY-FUNCTIONAL THEORY; LITHIUM-ION; RECHARGEABLE BATTERIES; OXYGEN REDUCTION; DENDRITE GROWTH; ELECTRODES; DIFFUSION; CARBONATE; SURFACES;
D O I：
10.1007/s41061-018-0194-3
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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.
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页数：22
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