Table 2 Bond length and charge population between Mg and H1 atom, dopant (denoted as D) and H1 atom in pure and doped MgH2 systems.

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

System

D-H1 bond

Mg-H1

Bond length (Ã…)

Charge population

Charge population

MgH2

—

—

−0.48

Ca_MgH2

2.11

0.17

−0.07

Sr_MgH2

2.23

0.18

−0.16

Ba_MgH2

2.41

−0.47

−0.41

Al_MgH2

1.79

0.66

−0.07

Ga_MgH2

1.86

0.33

−0.04

In_MgH2

2.03

0.55

−0.12

Sc_MgH2

1.99

0.56

−0.05

Ti_MgH2

1.87

0.51

−0.17

V_MgH2

1.80

0.52

−0.14

Ni_MgH2

1.68

0.55

−0.03

Nb_MgH2

1.90

0.58

−0.10

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