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.