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 N-2, 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. (c) 2022 Elsevier Ltd. All rights reserved.

Automated summary

This study reports a novel single atomic Cu-anchored covalent organic framework with Kagome lattice configuration for the capture and conversion of CO2. The hex-Cu kgm-COF exhibits high CO2 adsorption capacity, selectivity, and excellent hydrogenation activity in forming CH3OH and CH4.