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Henry constant and isosteric heat of adsorption are important parameters to characterize the gas-solid interaction in adsorption process. In order for a better understanding about the adsorption behavior of gas in rough pores, we construct rough slit pores by two rectangular corrugated substrates, and then calculate the potential profile in it. By utilizing of classical statistical mechanics, the longitudinal Henry constant and isosteric heat of $\textrm{H}_{2}$ are further calculated in the Henry region. The results suggest that both geometric morphology and pore width can significantly influence and modulate the longitudinal Henry constant and isosteric heat of the gas in the pore. Furthermore, selectivity of adsorption in the binary $\textrm{CO}_{2}/\textrm{H}_{2}$ mixture has also been calculated and investigated in the Henry region. In addition, the effect of corrugated substrates with different geometry on adsorption properties are also calculated and studied. The result can provide reliable theoretical basis for understanding the adsorption, separation and purification in porous materials, it is also expected to provide helpful idea for the design and development of new nano functional materials.

Isosteric heat and selectivity in adsorption of gases in rough pores: In Henry’s law region