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Figure 1

From: Screening based approach and dehydrogenation kinetics for MgH2: Guide to find suitable dopant using first-principles approach

Figure 1

(a) Demonstrate the (2 × 2 × 2) supercell of MgH2. The smaller dotted cell represents the unit cell of MgH2. Mg and hydrogen atoms are denoted with green and white sphere. Whereas the H1 and H2 type hydrogen atoms are clearly shown in the unit cell. The dopant element consider in this work are shown in the left panel by various colour dots. (b) Table as figure represents the distance between Mg/dopant and H1 and H2 atoms, formation energy (Ef).

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