أكاديمي

Nawzad A. Abdulkareem a, Hameed T. Abdulla a, Diyar Sadiq b, Ebrahim Nemati-Kande c, Asif Hosen d

https://www.sciencedirect.com/science/article/abs/pii/S2352214326001309

This study uses density functional theory (DFT) in conjunction with ab initio molecular dynamics (AIMD) approaches, as implemented in the Quantum ESPRESSO package, to investigate the reliability of rare earth hydrides BYRuH6 (B = Na, K). Here, we have evaluated the stability of their structure by calculating phonon dispersions and AIMD. Acoustic modes are generated by Na+ and K+ ions where there is harmony in their vibrations and no sight for negative frequencies. Whereas, both compounds show flat optical modes, which are indicators of the localized vibration of the H atom. While the energy fluctuates around −351.31 Ry for KYRuH6 and -389.75 Ry for NaYRuH6, where there is no sign of drift or structural phase transition. Electronic properties show that both materials are semiconductors with a certain optical response to the radiation. Elastic and mechanical findings show that both materials are brittle and mechanically stable. The thermodynamic results indicate that both materials may performas hydrogen fuel cells and in reversible hydrogen storage applications. The computed hydrogen storage capacities for NaYRuH6 and KYRuH6 are 2.76 wt% and 2.57 wt%, respectively. All our results suggest that both materials are suitable for use in photoelectronic devices as well as hydrogen storage applications.