| Summary: | The increasing CO<sub>2</sub> emission rate is deteriorating the atmospheric environment, leading to global warming and climate change. The potential of the SiC<sub>3</sub> nanosheet as a functioning material for the separation of CO<sub>2</sub> from the mixture of CO<sub>2</sub>, H<sub>2</sub>, N<sub>2</sub> and CH<sub>4</sub> by injecting negative charges is studied by DFT calculations in this paper. The results show that in the absence of injecting negative charges, CO<sub>2</sub> interacts weakly with the SiC<sub>3</sub> nanosheet. While the interaction between CO<sub>2</sub> and the SiC<sub>3</sub> nanosheet can be strengthened by the injection of negative charges, the absorption mechanism of CO<sub>2</sub> changes from physisorption to chemisorption when the injection of negative charges is switched on. H<sub>2</sub>/N<sub>2</sub>/CH<sub>4</sub> are all physiosorbed on the SiC<sub>3</sub> nanosheet with/without the injection of negative charges. The mechanism of CO<sub>2</sub> adsorption/desorption on the SiC<sub>3</sub> nanosheet could be tuned by switching on/off the injection of negative charges. Our results indicate that the SiC<sub>3</sub> nanosheet can be regarded as a charge-regulated material for the separation of CO<sub>2</sub> from the CO<sub>2</sub>/H<sub>2</sub>/N<sub>2</sub>/CH<sub>4</sub> mixture.
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