Curvature effect of SiC nanotubes and sheets for CO2 capture and reduction

Abstract

The environmental crisis due to greenhouse gas CO₂ emissions is motivating researchers to discover new materials and efficient technologies for CO₂ capture and conversion. In this work, density functional theory (DFT) has been employed to investigate the surface curvature dependence of the adsorption and (electro) reduction of CO₂ on SiC nanomaterials, including single layer SiC sheets and nanotubes. The DFT calculations show that both the adsorption energy and reduction free energy decrease with the decrease of the curvature of SiC nanotubes. SiC nanotubes with suitable curvature can capture and reduce CO₂ effectively. However a single layer SiC sheet (without curvature) cannot adsorb CO₂ at all. These findings are particularly relevant to generate fuels with a carbon-neutral footprint.