Ri Sol-Hyang, Jong Un-Gi, Im Thae-Song, Rim Un-Ryong
Faculty of Distance Education, Kim Chaek University of Technology Pyongyang PO Box 76 Democratic People's Republic of Korea.
Faculty of Materials Science, Computational Materials Design (CMD), Kim Il Sung University Pyongyang PO Box 76 Democratic People's Republic of Korea
RSC Adv. 2025 Jun 6;15(24):19245-19253. doi: 10.1039/d5ra01810b. eCollection 2025 Jun 4.
Recently, perovskite materials have emerged as a multifunctional material for photovoltaics, luminescence, photocatalytics and hydrogen storage applications. This work reports a theoretical investigation on materials properties of hydride perovskite ACaH (A = Li, Na) with cubic phase of 3̄ space group for application of H storage material. Electronic structure calculations show that the cubic LiCaH and NaCaH have an indirect bandgaps of 2.1 and 2.3 eV with valence band maximum at point and conduction band minimum at point. Based on geometric factors, elastic constants and self-consistent phonon calculations, we reveal that ACaH can be dynamically stabilized in cubic phase at elevated temperatures, and the compounds are mechanically stable as well, satisfying Born's stability criteria. Finally, our calculations demonstrate that gravimetric (volumetric) H storage capacities are 5.99 and 4.54 wt% (63.77 and 60.93 g L), and dehydrogenation temperatures are 453.76 and 688.16 K with a consideration of quantum effect for A = Li and Na, respectively. This work highlights that cubic LiCaH is regarded as a potential H storage material due to its high H storage capacity, stability and suitable dehydrogenation temperature.
最近，钙钛矿材料已成为一种用于光伏、发光、光催化和储氢应用的多功能材料。这项工作报告了对具有3̄空间群立方相的氢化物钙钛矿ACaH（A = Li，Na）作为储氢材料应用的材料性能的理论研究。电子结构计算表明，立方相的LiCaH和NaCaH具有间接带隙，分别为2.1和2.3 eV，价带最大值位于 点，导带最小值位于 点。基于几何因素、弹性常数和自洽声子计算，我们发现ACaH在高温下可以在立方相中动态稳定，并且这些化合物在机械上也是稳定的，满足玻恩稳定性标准。最后，我们的计算表明，考虑到A = Li和Na的量子效应，重量（体积）储氢容量分别为5.99和4.54 wt%（63.77和60.93 g/L），脱氢温度分别为453.76和688.16 K。这项工作强调，立方相LiCaH因其高储氢容量、稳定性和合适的脱氢温度而被视为一种潜在的储氢材料。
