The distinct interaction of adsorbate-adsorbent pair is attributed to the characteristics of heterogeneous surface and structure of porous materials. In material science, the porous structure is modified in response to certain applications. Backed by the chemical recipes, such conventional approach rely on the material characterization techniques to verify the resultant porous structure and its interaction with the adsorbate molecules. Such a practice is best assisted by a theoretical approach that can pre-define the required heterogeneous structure of porous surfaces and its role in selective adsorbate-adsorbent interaction, to facilitate material scientists for the synthesis of only those energy sites which can enhance or tailor its responses for a certain application or target. It has been reported here that the understanding of porous structure in terms of energy sites and their distribution, which controls the adsorbate-adsorbent interaction, is the key for porous surface engineering. Understanding of such porous surface characteristics empower the scientists to alter kinetics and thermodynamics of material according to the ‘sweet spots’ of an application. Therefore, a theoretical framework, to express the energy sites and their distribution over the porous heterogeneous surface, is demonstrated here as a prerequisite criterion for porous material development and characterization.