Adsorption Analysis of CO, CO₂, H₂S and HCN Molecules on Al6N6 Nano-Cluster in Gas and Solution Phases: A DFT Study

Abstract

This research employs density functional theory at B3LYP/6-311++g(d,p) level, in both gas and solution phases to investigate the adsorption properties of several simple molecules, such as CO, CO2, H2S, and HCN, on the Al6N6 nanocluster. This study investigates several properties, including structural, electronic, adsorption energy, bonding, conduction electron density, recovery time, and thermochemical properties. The results of the structural optimization demonstrate remarkable consistency with both experimental and theoretical findings. In all calculated structures, the adsorption energy is higher in the solution phase than in the gas phase. Furthermore, the adsorption of molecules onto the adsorbent leads to an increase in the band gap in both the gas and solution phases. The analysis of adsorption energy reveals that all adsorptions are chemisorption. Electron density analysis using AIM theory indicates the presence of a bond between the attracted and adsorbent molecules. The results of the recovery time analysis suggest that Al6N6 is a suitable sensor for H2S and HCN molecules. Moreover, the thermodynamic analysis demonstrates that all examined reactions are thermodynamically favorable. B3LYP/6-311++G(d,p) calculations without dispersion corrections may underestimate weak adsorption interactions.