Improved theories for calculating adsorption energy distributions of porous solids

多孔固体表面的能量非均质性在评价和应用经典和现代固体在吸附、非均相催化或气体储存等物理化学过程中起着关键作用。然而，现代表面分析技术通常只能提供多孔固体表面不同活性位点浓度的定性信息，而不能提供可靠的定量信息。本项目旨在开发一种新的方法，分别从实验气体或液体吸附等温线计算多孔固体的可靠吸附能分布。在这样做的过程中，使用了初步的工作，其中已经开发了用于求解Langmuir核吸附积分方程的定制正则化方案的基础。与以前已知的一般正则化方案相比，该方法允许对计算的分布函数进行显式误差估计。新方法将推广到吸附积分方程的其他核，并通过气液吸附实测数据和独立实验技术进行验证。预期的工作有助于基础热力学和数学研究。

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.