Abstract
The adsorption and dissociation of hydrogen on
Li
3
N
surface are studied by density functional theory calculations and experiment. The surface energies of four low index surfaces (001), (010), (100), and (010) are calculated. Results show that (001) has the lowest surface energy of
1.28
J
∕
m
2
compared to other three surfaces; therefore, (001) surface is selected for
H
2
adsorption and dissociation study. For
H
2
molecule adsorption, results show that the most stable adsorption site is on the N top with adsorption energy of
0.14
eV
. For the dissociated hydrogen atoms, the most stable adsorption site is on two N tops, with adsorption energy of
5.12
eV
per H atom. The calculated energy barrier for
H
2
dissociation is about
0.79
eV
, which is smaller than that of experimental value of
1.22
eV
.