Zhou Jing, Cao Jiamu, Shi Jianing, Zhang Yufeng, Chen Junyu, Wang Weiqi, Liu Xiaowei
MEMS Center, Harbin Institute of Technology, Harbin, 150001, China.
Key Laboratory of Micro-systems and Micro-Structures Manufacturing, Ministry of Education, Harbin, 150001, China.
Nanoscale Res Lett. 2020 May 7;15(1):102. 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 has been proven to be suitable for hydrogen storage. But there are few studies concerning the other two phases of WS (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. Multiple hydrogen adsorption studies also evaluate the hydrogen storage abilities of these materials. Comprehensive analysis results show that the 1T'-WS has better hydrogen storage performance than the 2H-WS, 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.
氢是一种高效的清洁能源，但其存储和运输问题仍然阻碍了它的广泛应用。由于二维材料具有大的比表面积和独特的电子结构，在储氢方面具有巨大潜力。特别是，单层2H-WS已被证明适用于储氢。但关于WS的其他两个相（1T、1T'）在储氢方面的研究很少。在此，我们进行了第一性原理计算，以研究WS所有三个相的氢吸附行为。多项氢吸附研究还评估了这些材料的储氢能力。综合分析结果表明，1T'-WS比2H-WS具有更好的储氢性能，这意味着相工程可能是提高储氢性能的有效途径。本文为二维材料储氢的进一步研究提供了参考。
