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.