1. Investigation for the hydrogen storage properties of XCrH3 (X=Na, K) and KYH3(Y[dbnd]Mo, W) perovskite type hydrides based on first-principles.
- Author
-
Zhu, Yijun, Liang, Yongchao, Pu, Yuanwei, and Xiong, Jian
- Subjects
- *
HYDROGEN storage , *PEROVSKITE , *BRITTLE materials , *HYDRIDES , *MAGNETIC materials - Abstract
Perovskite type hydrides have emerged as a focal point in hydrogen storage applications as potential candidates in recent years. However, the currently synthesized perovskite hydrogen storage materials suffer from high hydrogen desorption temperatures and unstable reactions. To identify promising perovskite hydrogen storage materials, this study explores the hydrogen storage properties of XCrH 3 (X = Na, K) and KYH 3 (Y Mo, W) based on first-principles (FPs) calculations. The results indicate that NaCrH 3 and KCrH 3 exhibit half-metallic properties, while KMoH 3 and KWH 3 are metallic materials with high hydrogen storage safety. Mechanical property analysis reveals that NaCrH 3 exhibits the highest hardness, indicating better stability for hydrogen storage. Thermodynamic analysis shows that KCrH 3 has a lower hydrogen desorption temperature than the other three compounds, with NaCrH 3 having the second-lowest. The gravimetric hydrogen storage capacities of NaCrH 3 , KCrH 3 , KMoH 3 , and KWH 3 are 3.85 wt%, 3.21 wt%, 2.19 wt%, and 1.34 wt%, respectively. Overall, NaCrH 3 demonstrates superior gravimetric hydrogen storage capacity, stability, and safety, making it a promising candidate for new perovskite type hydrogen storage materials. • All four compounds are magnetic materials and stable. • NaCrH 3 exhibits the highest hardness with superior stability in hydrogen storage and release reactions. • NaCrH 3 has a higher gravimetric hydrogen storage capacity and a lower evolution temperature. • KWH 3 is a ductile material, and the other three are brittle materials. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF