Insight into enhanced dehydrogenation of LiBH4 modified with Bi and S/Se/Te from first-principles calculations

• Published in: Inorganic chemistry communications Vol. 157; p. 111243
• Main Authors: Huang, Yong, Mo, Xiaohua, Jiang, Weiqing, Zhou, Rui, Li, Xiangyu, Hu, Chunyan, Zuo, Xiaoli, Wei, Qi
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.11.2023
• Subjects: Bi+S/Se/Te co-doping; Electronic structure; First-principles calculations; Hydrogen desorption energy; LiBH4; First-principles calculations; Hydrogen desorption energy; Electronic structure; LiBH4; Bi+S/Se/Te co-doping

[Display omitted] •Dehydrogenation properties of Bi + S/Se/Te co-doped LiBH4 are investigated theoretically.•Bi + S/Se/Te co-doping yields a destabilized LiBH4 with favorable H-desorption.•The decreased B-H interaction and formed Li-S/S/Te bond favor for LiBH4 destabilization.•Bi + Se addition is mo...