Density functional theory calculations:A powerful tool to simulate and design high-performance energy storage and conversion materials

被引：4

作者：

Xi Wu ^{[1
,2
]}

Feiyu Kang ^{[1
]}

Wenhui Duan ^{[3
]}

Jia Li ^{[1
,2
]}

机构：

[1] Shenzhen Geim Graphene Center, Tsinghua-Berkeley Shenzhen Institute (TBSI) & Graduate School at Shenzhen, Tsinghua University

[2] Laboratory for Computation Materials Engineering, Division of Energy and Environment, Graduate School at Shenzhen, Tsinghua University

[3] Department of Physics and State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University

来源：

Progress in Natural Science:Materials International | 2019年 / 29卷 / 03期

基金：

中国国家自然科学基金;

关键词：

Density functional theory; Energy storage and conversion; Battery and capacitor; Hydrogen evolution reaction; Electrocatalyst;

D O I：

暂无

中图分类号：

TM912 [蓄电池]; TM53 [电容器]; O643.36 [催化剂];

学科分类号：

摘要：

Searching for high-performance energy storage and conversion materials is currently regarded as an important approach to solve the energy crisis. As a powerful tool to simulate and design materials, the density functional theory (DFT) method has made great achievements in the field of energy storage and conversion. This review highlights the ways in which DFT calculations can be used to simulate and design high-performance materials for batteries, capacitors, and hydrogen evolution electrocatalysts.

引用

页码：247 / 255

页数：9

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