Table 2 The hydrogen adsorption energy (Eads, in unit of eV), as well as the bond order (BO), the bond length (BL, in unit of Å) and the scaled bond order (BOs, in unit of Å−1) between La–H and Ni–H for H-adsorbed LaMg2Ni (100) systems.
From: First-principles investigation of LaMg2Ni and its hydrides
H-adsorbed LaMg2Ni (100) systems | Eads | La–H | Ni–H | ||||
|---|---|---|---|---|---|---|---|
BO | BL | BOs | BO | BL | BOs | ||
La–Ni bridge site | − 0.565 | − 0.05 | 2.628 (1.878) | − 0.019 | 0.63 | 1.668 (1.877) | 0.378 |
Top site of Ni | − 0.311 | − 0.10 | 2.548 | − 0.039 | 0.75 | 1.577 (1.875) | 0.480 |
Top site of La | − 0.433 | 0.08 | 2.437 (1.875) | 0.033 | … | … | … |
