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

Publication date: Available online 20 April 2019Source: Progress in Natural Science: Materials InternationalAuthor(s): Xi Wu, Feiyu Kang, Wenhui Duan, Jia LiAbstractSearching 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.Graphical abstractTo solve the problem of energy crisis, many computational methods based on density functional theory (DFT) have been developed to accelerate the exploration of high-performance energy storage and conversion materials. This review highlights the ways in which DFT calculations can simulate and design high-performance materials for batteries, capacitors and hydrogen evolution electrocatalysts. For battery/capacitor, the review introduces the computational methods of specific capacity, voltage and conductivity and how these methods to explore of new electrode materials. For hydrogen evolution electrocatalysts, the free energy diagram is introduced to evaluate the performance of the electrocatalysts, and the simulations of complex experimental conditions including pH effect, potential effect and solvent eff...
Source: Progress in Natural Science: Materials International - Category: Materials Science Source Type: research