Decoding Interfacial Interactions Governing Organic Compounds Removal: Transfer of Feature Engineering from TiO2 to...

Area of Science:

• Environmental Chemistry
• Materials Science
• Computational Chemistry

Background:

• Interfacial interactions between organic molecules and inorganic substrates are crucial for contaminant removal in aquatic environments.
• Understanding these interactions is key for developing effective water purification technologies.

Purpose of the Study:

• To develop a transferable and physically interpretable model for predicting organic-inorganic interfacial interactions.
• To rationalize and predict contaminant adsorption and removal efficiency on various substrates.

Main Methods:

• Density Functional Theory (DFT) calculations to obtain adsorption energies.
• Sure Independence Screening and Sparsifying Operator (SISSO) algorithm to construct composite descriptors.
• Bayesian optimization for enhancing reaction conditions.

Main Results:

• A transferable model with satisfactory performance (R2 = 0.75) was developed using readily accessible descriptors.
• Identified active sites on TiO2 (Ti atoms) and clay minerals (surface oxygen atoms).
• Composite descriptors of charge transfer and hydrogen bonding explained experimental removal efficiencies.

Conclusions:

• The developed framework provides a robust method for understanding and predicting organic-inorganic interfacial interactions.
• Offers mechanistic insights for designing advanced materials for contaminant removal.
• Highlights the importance of surface polarization and electronic structure in adsorption and photocatalysis.