Study of Cu@MIL-101(Fe) adsorbent for the enhancement of CO adsorption: Effective Cu+ capacity and π complexation

Abstract

In this study, a series of π-complexed CO adsorbents of xCu@MIL-101(Fe) were successfully prepared by hydrothermal and low-temperature reduction methods, which the objective was to overcoming the difficulties of stable and highly dispersed Cu⁺ loading. At the same time, the physical and chemical properties of the adsorbents were deeply analyzed using various characterization techniques, and the effects of different metal sites on CO adsorption were explored using molecular dynamics simulations. The results demonstrated that incorporating Cu⁺ augmented the adsorbent's thermal stability and enhanced the CO adsorption performance through competitive coordination. Notably, the CO adsorption reached a maximum of 2.66 mmol/g when the Cu loading reached 20 wt%. This study presents a novel approach for developing efficient, stable, and cost-effective Cu⁺ π-complexed CO adsorbents.