Theoretical characterization of formamide on the inner surface of montmorillonite

Density functional theory calculations were performed to characterize the low-lying structures of formamide (FA) and protonated formamide (FAH) in the interlayer space of montmorillonite (MMT). The interactions among FA/FAH, H2O, Na+, and the inner surface of MMT were systematically analyzed. The carbonyl-O of FA/FAH has strong coulomb interaction with Na+, while its amide-H forms hydrogen bonds (HBs) with water and MMT surface. The adsorption of FA is promoted by H2O, which exhibits a cooperative adsorption effect by enhancing the FA–Na+ coulomb interaction and by forming HBs with FA. Our study reveals the structural basis of FA/FAH as an intercalator for MMT splitting.