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-WS2 has been proven to be suitable for hydrogen storage. But there are few studies concerning the other two phases of WS2 (1T, 1T') in hydrogen storage. Here, we carried out first-principle calculations to investigate the hydrogen adsorption behaviors of all the three phases of WS2. Multiple hydrogen adsorption studies also evaluate the hydrogen storage abilities of these materials. Comprehensive analysis results show that the 1T'-WS2 has better hydrogen storage performance than the 2H-WS2, 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.

中文翻译：

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WS2案例理论研究：相变改善了储氢性能。

氢是一种清洁能源，效率很高，但储运问题仍然阻碍了氢的广泛使用。由于较大的比表面积和独特的电子结构，二维材料在储氢方面具有巨大潜力。特别是，单层2H-WS2已被证明适合储氢。但是，很少有关于氢存储中WS2的其他两个阶段（1T，1T'）的研究。在这里，我们进行了第一性原理计算，以研究WS2的所有三相的氢吸附行为。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'-WS2的储氢性能优于2H-WS2，这意味着相工程可能是提高储氢性能的有效方法。本文为进一步研究二维材料中的氢存储提供了参考。