Revealing the potential of double perovskite hydrides A2SiH6 (A = Li and Na) for solid-state hydrogen storage applications

CANDAN, ABDULLAH; Erkisi, Aytac; Yildiz, Bugra

doi:10.1016/j.est.2025.117957

Revealing the potential of double perovskite hydrides A2SiH6 (A = Li and Na) for solid-state hydrogen storage applications

Yazarlar (3)

Prof. Dr. Abdullah CANDAN Kırşehir Ahi Evran Üniversitesi, Türkiye

Aytac Erkisi
Pamukkale Üniversitesi, Türkiye

Bugra Yildiz
Hacettepe Üniversitesi, Türkiye

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Journal of Energy Storage (Q1)
Dergi ISSN	2352-152X Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	İngilizce	Basım Tarihi	10-2025
Cilt / Sayı / Sayfa	132 / 1 / –	DOI	10.1016/j.est.2025.117957
Makale Linki	https://doi.org/10.1016/j.est.2025.117957

Özet

Hydrogen's potential as a clean energy source has made hydrogen storage a critical focus of modern research. Among candidate materials, advanced double perovskite hydrides have emerged as promising options for hydrogen storage applications due to their structural versatility and favorable physical properties. In this study, a comprehensive first-principles analysis was conducted to investigate the structural, mechanical, electronic, and hydrogen storage characteristics of A2SiH6 (A = Li and Na) double perovskite-type hydrides. The calculated tolerance factors indicate that both hydrides possess stable cubic perovskite structures, while their negative enthalpy of formation further validates their thermodynamic stability. Moreover, the AIMD simulations were performed to investigate the thermal stability of these compounds. Electronic band structure calculations revealed that both Li2SiH6 and Na2SiH6 exhibit semiconducting behavior, with indirect band gaps calculated as 1.28 eV and 1.44 eV using GGA-PBE, and 2.22 eV and 2.32 eV using the more accurate HSE06 functional, respectively. Moreover, their mechanical stability is confirmed by compliance with Born's criteria, suggesting their robustness under operational conditions. In addition to these properties, hydrogen storage capacity evaluations demonstrated significant gravimetric hydrogen contents of 12.60 wt% for Li2SiH6 and 7.55 wt% for Na2SiH6, indicating their potential as high-capacity hydrogen storage materials. Furthermore, dielectric constant, refractive index, and absorption coefficient calculations were performed to fully characterize their electronic behavior. Overall, these results suggest that A2SiH6 (A = Li and Na) hydrides are promising candidates for hydrogen storage applications, supported by their favorable tolerance factors, structural stability, electronic properties, and thermodynamic features.

Anahtar Kelimeler

Desorption temperatures | DFT | Double perovskites | HSE06 | Hydrogen storage

Science Direct

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
SCOPUS	4
Google Scholar	4

Revealing the potential of double perovskite hydrides A2SiH6 (A = Li and Na) for solid-state hydrogen storage applications

Dergi Adı	Journal of Energy Storage
Yayıncı	Elsevier B.V.
Açık Erişim	Hayır
ISSN	2352-152X
E-ISSN	2352-1538
CiteScore	13,3
SJR	1,760
SNIP	1,850

Revealing the potential of double perovskite hydrides A2SiH6 (A = Li and Na) for solid-state hydrogen storage applications

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