Density functional theory calculations:A powerful tool to simulate and design high-performance energy storage and conversion materials |
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| Authors: | Xi Wu Feiyu Kang Wenhui Duan Jia Li |
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| Affiliation: | 1. Shenzhen Geim Graphene Center, Tsinghua-Berkeley Shenzhen Institute (TBSI) & Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China;2. Laboratory for Computation Materials Engineering, Division of Energy and Environment, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China;3. Department of Physics and State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084, China;1. Fudan University;2. Institute of Metal Research, Chinese Academy of Science;3. School of Physics, Beihang Univesity |
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| Abstract: | 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. |
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| Keywords: | Corresponding author. Shenzhen Geim Graphene Center, Tsinghua-Berkeley Shenzhen Institute (TBSI) & Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China. Density functional theory Energy storage and conversion Battery and capacitor Hydrogen evolution reaction Electrocatalyst |
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