Computational Study of CO2 Capture by Metallic Nanoparticles in Diethylenetriamine Solution

Abstract

Abstract The high concentration of CO2 present in the atmosphere caused by human action is triggering a series of climate disorders worldwide, such as an increase in global temperatures. Therefore, it is necessary to develop new efficient and sustainable technologies to remove excess CO2 gas from the atmosphere. Based on this problem, this work aims to investigate the action of noble metal nanoparticles contained in diethylenetriamine (DETA) on CO2 capture through computational simulations. First, platinum nanoparticles (PtNPs) and palladium nanoparticles (PdNPs) are obtained by the CHARMM-GUI server, and DETA, CO2, and H2O optimizations are based on Density Functional Theory (DFT). Finally, from Molecular Dynamics (MD), the configurations of Interaction Potential Energy (IPE), Radial Distribution Function (RDF), Spatial Distribution Function (SDF) and weak interactions analysis, Non-Covalent Interactions (NCI) and Thermal Fluctuation index (TFI) are used to confirm the best system for CO2 capture. The simulations indicate that PtNP–DETA–H2O–CO2 is the best system, showing the longest stability in the root mean square deviation (RMSD) analysis, the lowest IPE (−16003.61 kJ mol–1); the PtNP in this system has a superior g(r) when compared to the PdNP, and spatial distribution in SDF analysis and the presence of strong interactions and stability between CO2 and DETA are demonstrated in aIGM and TFI images, respectively. These results suggest future application of these materials in a practical structure, like industrial plants.