Investigation of the Structural, Electrical, and Thermoelectric Characteristics of XMnH₃ (X = Na, K, and Rb) Perovskites Hydrogen Storage Using DFT

¹ Engineering and Applied Physics Team (EAPT), Superior School of Technology, Sultan Moulay Slimane University, Beni Mellal, Morocco
² The Moroccan Association of Sciences and Techniques for Sustainable Development (MASTSD), Beni Mellal, Morocco
³ National Institute of Astrophysics, Optics and Electronics (INAOE), Puebla, Mexico. Secretariat of Science, Humanities, Technology and Innovation (Secihti), Mexico
⁴ ERCI2A, FSTH, Abdelmalek Essaadi University, Tetouan, Morocco.
⁵ Laboratory of Engineering and Applied Technologies, Higher School of Technology, Sultan Moulay Slimane University, Beni Mellal, Morocco

^* Corresponding author: This email address is being protected from spambots. You need JavaScript enabled to view it.

Abstract

In the present study, the structural, electrical, and thermoelectric properties of the perovskite hydrides XMnH₃ (X = Na, K, and Rb) were investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). The calculations were performed using the Wien2k code, incorporating the BoltzTraP software package for thermoelectric analysis. The zero band gap and the overlap between the valence and conduction bands indicate metallic behavior in all compounds. The thermal conductivity of NaMnH₃, KMnH₃, and RbMnH₃ was found to increase with temperature. These results highlight the potential of XMnH₃ compounds for applications in thermoelectric devices and hydrogen storage, thereby contributing to the advancement of a sustainable hydrogen-based energy economy.