Advances in Materials Science and Engineering

Research Article

Molecular Simulation of Hydrogen Storage in Ion-Exchanged X Zeolites

Table 2

The atomic charges, q, for elements of the three zeolite modelsa.
Zeolite
LiX1.268531.12745−0.83069−0.85591−0.82155−0.887821.0——
KX1.276151.13366−0.87774−0.84282−0.79500−0.89425—1.0—
CaX1.285231.13767−0.74562−1.00346−0.88257−0.79125——2.0
In Li+, K+, and Ca2+ cations exchanged X zeolites, there are four oxygen sites O(1), O(2), O(3), and O(4).