DFT based calculations of Acid Molecules on 2D C3N nanosheets: QTAIM, NCI Analysis
Abstract
In this work, we have first presented the density functional theory (DFT) based calculations, such as Quantum Theory of Atoms in Molecules (QTAIM) and Non-covalent interaction (NCI) analysis for the interactions of organic acid molecules of phosphoric acid (H3PO4) and sulphuric acid (H2SO4) molecules with two dimensional (2D)-polyaniline (C3N) nanosheet. Thus, the most stable geometries, adsorption properties and the nature of interactions of acid molecules on 2D-C3N have obtained. The density functional theory (DFT) calculations were carried out with GAUSSIAN program package. Our results reveal that 2D-C3N nanosheet is a promising adsorbent for phosphoric acid as Eads of H3PO4/ C3N complex is -20 kcal/mol whereas for H2SO4/ C3N complex is about -7,78 kcal/mol in the gas phase. Although, the QTAIM and NCI results indicate that there is strong interaction between H3PO4 molecule and C3N nanosheet as partially covalent character, the weak interaction between H2SO4 molecule and C3N nanosheet is obtained. Furthermore, 2D-C3N nanosheet is less sensitive to both H3PO4 and H2SO4 molecules. While a reasonable recovery time is obtained for H3PO4 molecule about 160,57 sec., this time is very short for sulphuric acid molecule. The presented atomic structure of 2D-C3N surface may use an organic surface where phosphoric acid and sulphuric acid molecules can be easily cleaned.
