Understanding excess uptake maxima for hydrogen adsorption isotherms in frameworks with rht topology

For a series of metal–organic frameworks with rht topology, we study computationally the effect of the linker length on the surface area, pore size, and pore volume, relating them with the hydrogen adsorption properties. The results provide new insights about the excess capacities and the pressures where the uptake maxima in the excess isotherms occur. We found that, of the materials studied, NU-109/L7 has the optimal pore volume for excess gravimetric hydrogen uptake.