期刊
PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL
卷 29, 期 3, 页码 247-255出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.pnsc.2019.04.003
关键词
Density functional theory; Energy storage and conversion; Battery and capacitor; Hydrogen evolution reaction; Electrocatalyst
资金
- National Key Research and Development Program of China [2017YFB0701600]
- National Natural Science Foundation of China [11874036]
- Local Innovative and Research Teams Project of Guangdong Pearl River Talents Program [2017BT01N111]
- Shenzhen Projects for Basic Research [JCYJ20170412171430026]
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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