Sic3 as a charge-regulated material for co2 capture

Abstract

The increasing CO2 emission rate is deteriorating the atmospheric environment, leading to global warming and climate change. The potential of the SiC3 nanosheet as a functioning material for the separation of CO2 from the mixture of CO2, H2, N2 and CH4 by injecting negative charges is studied by DFT calculations in this paper. The results show that in the absence of injecting negative charges, CO2 interacts weakly with the SiC3 nanosheet. While the interaction between CO2 and the SiC3 nanosheet can be strengthened by the injection of negative charges, the absorption mechanism of CO2 changes from physisorption to chemisorption when the injection of negative charges is switched on. H2/N2/CH4 are all physiosorbed on the SiC3 nanosheet with/without the injection of negative charges. The mechanism of CO2 adsorption/desorption on the SiC3 nanosheet could be tuned by switching on/off the injection of negative charges. Our results indicate that the SiC3 nanosheet can be regarded as a charge-regulated material for the separation of CO2 from the CO2/H2/N2/CH4 mixture.