Molecular simulation of hydrogen adsorption in aluminum organic framework

摘要

With the aid of molecular simulations, a new aluminum organic framework structure is designed, and the hydrogen storage capability of the designed structure is studied using grand canonical Monte Carlo technique. Results show that the hydrogen storage capacity of aluminum organic framework at 77 K and 1 MPa is about 430 hydrogen molecules per unit cell, the corresponding weight density be equivalent to 17.45 wt.%. The preferential adsorption site is located at the aluminum-oxygen cluster. Hydrogen molecules are preferentially distributed on the surface of Al ions. The complexation of organic linkers with Al ions is found to be in favor of the adsorption of hydrogen.