Single atomic Cu-Anchored 2D covalent organic framework as a nanoreactor for CO2 capture and in-situ conversion: A computational study

CO2 emission has emerged as a critical environment issue inducing greenhouse effects. How to capture CO2 and convert it into valuable chemicals is still a great challenge. Herein, we report a single atomic Cu-anchored covalent organic framework with Kagome lattice configuration (denoted as hex-Cu kgm-COF) and further investigate its properties in CO2 capture and conversion. Results indicate that hex-Cu kgm-COF shows not only a large CO2 adsorption capacity and high selectivity for CO2 over N2, but excellent hydrogenation activity of CO2 to form CH3OH and CH4, which are ascribed to the special configuration of kgm-COF with sufficient space and single atomic Cu active sites. In short, this work theoretically reports a novel adsorption and in situ conversion "2 in 1" nanoreactor to achieve the CO2 capture and resource utilization.