Dehydrogenation of Alkali Metal Aluminum Hydrides MAlH4 (M = Li, Na, K, and Cs): Insight from First-Principles Calculations

• Published in: Batteries (Basel) Vol. 9; no. 3; p. 179
• Main Authors: Zhou, Rui, Mo, Xiaohua, Huang, Yong, Hu, Chunyan, Zuo, Xiaoli, Ma, Yu, Wei, Qi, Jiang, Weiqing
• Format: Journal Article
• Language: English
• Published: Basel MDPI AG 01.03.2023
• Subjects: alkali metal aluminum hydrides; Aluminum; Aluminum hydrides; cation electronegativity; Cations; Cesium; Decomposition; Dehydrogenation; dehydrogenation performance; Density functional theory; Electronegativity; electronic structure; Energy; Energy of dissociation; First principles; first-principles calculations; Free energy; Heat of formation; Hydrogen; Hydrogen storage; Hydrogen storage materials; Investigations; Ionic interactions; Lithium aluminum hydrides; Mathematical analysis; Metal hydrides; Optimization; Sodium; Thermal stability

Complex aluminum hydrides with high hydrogen capacity are among the most promising solid-state hydrogen storage materials. The present study determines the thermal stability, hydrogen dissociation energy, and electronic structures of alkali metal aluminum hydrides, MAlH4 (M = Li, Na, K, and Cs), usi...