Improved theories for calculating adsorption energy distributions of porous solids

• Applicant: Professorin Dr. Grit Kalies
• Subject Area: Technical Chemistry
• Term: from 2017 to 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 343864554

The energetic heterogeneity of the surface of porous solids plays a key role in evaluating and applying classical and recent solids in physico-chemical processes such as adsorption, heterogeneous catalysis or gas storage. Modern techniques of surface analysis, however, usually provide only qualitative but no reliable quantitative information on the concentration of different active sites on the surface of porous solids.This project aims to develop a new method for computing reliable adsorption energy distributions of porous solids from experimental gas or liquid adsorption isotherms, respectively. In doing so, preliminary work is used, where the basis for a tailor-made regularization scheme for solving the adsorption integral equation with Langmuir kernel has been developed. In contrast to previously known general regularization schemes, this method allows an explicit error estimation of the computed distribution function. The new method is to be extended to other kernels of the adsorption integral equation and to be tested by measured data of gas and liquid adsorption as well as independent experimental techniques. The intended work contributes to fundamental thermodynamic and mathematical research.

• DFG Programme: Research Grants