Hello everyone!
I am looking for a way to analyze the interaction of a gas with the adsorption site of a solid.
SAPT seems very attractive for non-covalent interactions but when the adsorption site contains a transition metal, covalent phenomena may occur.
So is there any reliable method that can account for covalent bonding?
You should mention adsorbate and adsorbent - Article The Bond-Energy Bond-Order (BEBO) Model of Chemisorption
Dear Giannis Karamanis many thanks for asking this interesting technical question. As a synthetic chemist I'm absolutely not an expert in this field enough to give you a qualified answer. However, I came across a few potentially useful article which might help you in your analysis. Please have a look e.g. at the following references:
Analysis of Adsorbate-Adsorbate and Adsorbate-Adsorbent Interactions to Decode Isosteric Heats of Gas Adsorption
Article Analysis of Adsorbate-Adsorbate and Adsorbate-Adsorbent Inte...
This article is freely available as public full text on RG.
Use of Gas Adsorption and Inversion Methods for Shale Pore
Structure Characterization
This article has been published Open Access (see attached pdf file)
Energy Decomposition Analysis of Covalent Bonds and Intermolecular Interactions
Article Energy Decomposition Analysis of Covalent Bonds and Intermol...
My suggestion would also be to search the "Publications" section of RG for other relevant references.
I hope this helps. Good luck with your work and best wishes!
For molecular compounds, the NBO analysis is extremely helpfull to understand the bonding situation.
This approach was extended to periodic systems. Have a look at this paper:
Article Generalization of Natural Bond Orbital Analysis to Periodic ...
Allover I feel you should compare different tools to get the big picture.