DOI: 10.1039/d6ra03249d ISSN: 2046-2069
Enhancing hydrogen storage aspects and energy conversion efficiency in BaSiH 6 via A@Ba-site substitution (A = Be, Mg, Ca, Sr, and Ra): first-principles and AIMD simulation
Usman Saeed, Arslan Zulfiqar, Bassem F. Felemban, Hafiz Tauqeer Ali, S. NazirThe impact of A-site substitution (A = Be, Mg, Ca, Sr, and Ra) on the hydrogen storage and thermoelectric properties of BaSiH 6 is explored via a comprehensive first-principles investigation.