A WS2 Case Theoretical Study: Hydrogen Storage Performance Improved by Phase Altering

• Published in: Nanoscale research letters Vol. 15; no. 1; pp. 102 - 8
• Main Authors: Zhou, Jing, Cao, Jiamu, Shi, Jianing, Zhang, Yufeng, Chen, Junyu, Wang, Weiqi, Liu, Xiaowei
• Format: Journal Article
• Language: English
• Published: New York Springer US 07.05.2020; Springer Nature B.V; SpringerOpen
• Subjects: Adsorption; Chemistry and Materials Science; Clean energy; Crystals; Electronic structure; Energy storage; First principles; Graphene; Hydrogen; Hydrogen adsorption; Hydrogen storage; Materials Science; Molecular Medicine; Monolayer WS2; Nano Express; Nanochemistry; Nanoscale Science and Technology; Nanotechnology; Nanotechnology and Microengineering; Optimization; Phase transitions; Phases; Two dimensional materials; Monolayer WS; Hydrogen storage; Phases; First-principles; Hydrogen adsorption
• ISSN: 1556-276X; 1931-7573; 1556-276X
• DOI: 10.1186/s11671-020-03337-6

Hydrogen is a clean energy with high efficiency, while the storage and transport problems still prevent its extensive use. Because of the large specific surface area and unique electronic structure, two-dimensional materials have great potential in hydrogen storage. Particularly, monolayer 2H-WS 2 has been proven to be suitable for hydrogen storage. But there are few studies concerning the other two phases of WS 2 (1T, 1T′) in hydrogen storage. Here, we carried out first-principle calculations to investigate the hydrogen adsorption behaviors of all the three phases of WS 2 . Multiple hydrogen adsorption studies also evaluate the hydrogen storage abilities of these materials. Comprehensive analysis results show that the 1T′-WS 2 has better hydrogen storage performance than the 2H-WS 2 , which means phase engineering could be an effective way to improve hydrogen storage performance. This paper provides a reference for the further study of hydrogen storage in two-dimensional materials.