Amine-modified diatomite with remarkable formaldehyde (HCHO) removal efficiency was prepared by grafting 3-aminopropyltrimethoxysilane (APTMS) in this research. The interfacial properties and microstructures of the prepared adsorbents were characterized and analyzed. The HCHO adsorption properties of the amine modified diatomite were also systematically studied, and it has been proven to be effective adsorbent with better adsorption performance than activated carbon for the removal of gaseous HCHO. Furthermore, to better explain the experimental results, we performed density functional theory (DFT) study on the adsorption system and calculated the geometry, energy, and charge parameters based on first principles. Also, the underlying adsorption mechanism was proposed detailedly by combining experimentation with DFT calculation, suggesting that amine modified diatomite can be efficient adsorbent for the elimination of gaseous formaldehyde.
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