Synergy effect of Ag nanoparticles and deep eutectic solvents in the CO2 capture process: A computational approach

Abstract

The worsening of global warming has caused several problems for the planet, especially due to the high CO₂ emissions in the atmosphere. Then, it is necessary to find new ways or improve the ways already used to capture the CO₂ gas. This work reported through Molecular Dynamics (MD) simulations, the use of silver nanoparticles (AgNP) to improve the CO₂ capture in the ethaline (1ChCl:2E), reline (1ChCl:2U), and glyceline (1ChCl:2G) solvents. Furthermore, the effect of water addition also was simulated in the 2.5 and 5 % concentrations. The MD simulations indicated that the AgNP presence in the three solvents occasioned increased hydrogen bonds (HB) between the CO₂ gas and species acting as hydrogen bond donors (HBD), resulting in a reduction of interaction potential values for this group, resulting in improvement of CO₂ process capture, especially for the AgNP-reline-CO₂ system. Furthermore, the structural analysis from MD simulations suggested that ethylene glycol and urea are the key species in the CO₂ capture process for the AgNP-ethaline-CO₂ and AgNP-reline-CO₂ systems, respectively. For the AgNP-glyceline-CO₂ system, the structural analysis indicates that the AgNP is the key species in the CO₂ process capture. Analyzing the increase in the water effect, it was observed that the CO₂ capture process worsened, especially with the highest water concentration.