Hydrogen storage in scandium doped small boron clusters (BnSc2, n=3–10): A density functional study

• Published in: International journal of hydrogen energy Vol. 44; no. 12; pp. 6019 - 6030
• Main Authors: Ray, Shakti S., Sahoo, Smruti R., Sahu, Sridhar
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.03.2019
• Subjects: ADMP; AIMALL; Boron cluster; Density functional theory; NBO; Boron cluster; ADMP; Density functional theory; NBO; AIMALL

In this work, we present the hydrogen adsorption capacity of Sc doped small boron clusters (BnSc2, n = 3–10) using density functional theory. Almost no structural change was observed in the host clusters after hydrogen adsorption. Stabilities of the studied clusters were confirmed by various reactiv...