The role of magnesium on properties of La3-xMgxNi9 (x=0, 0.5, 1.0, 1.5, 2.0) hydrogen storage alloys from first-principles calculations

• Published in: International journal of hydrogen energy Vol. 47; no. 86; pp. 36408 - 36417
• Main Authors: Chen, Yujie, Mo, Xiaohua, Huang, Yong, Hu, Chunyan, Zuo, Xiaoli, Wei, Qi, Zhou, Rui, Li, Xiangyu, Jiang, Weiqing
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 22.10.2022
• Subjects: Electronic structure; First-principles calculation; Hydrogen storage performance; La-Mg-Ni alloy; Hydrogen storage performance; La-Mg-Ni alloy; Electronic structure; First-principles calculation

The present work gives the electronic structures of La3-xMgxNi9 (x = 0.0–2.0) alloys by first-principles calculations using the generalized gradient approximation of Perdew-Wang 91 (GGA-PW91) method within Cambridge Serial Total Energy Package (CASTEP), aiming at gaining insight into the hydrogen st...