Adsorption

Adsorption energy, binding energy, adsorption configuration, adsorption site, Bader charge, differential charge density, ESP, IGM, hydrogen bonding

Results Display — Image is for technical case explanation only and does not represent company project results or a specific client case.

Calculation Purpose

Determine the strength of the interaction between gas molecules, ions, small organic molecules, or pollutants at pores, pore walls, and functional group sites

Case Reference

A COF membrane paper, with theoretical calculations making up almost half of it? This Nat. Commun. paper thoroughly explains the mechanism using DFT, MD, AIMD, and PMF.

For many materials science articles to be published in top journals, performance results alone are no longer sufficient. This is especially true when working on membrane and interface materials; explaining the mechanisms through theoretical calculations has become an almost indispensable step. Experiments can tell you that "the results have improved," but if you want to further explain "why they have improved, what the structural changes have actually brought about, and whether this mechanism is credible," you often need to rely on theoretical calculations to complete the logical chain.

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