Preparation of copper-loaded porous carbons through hydrothermal carbonization and ZnCl2 activation and their application to selective CO adsorption: Experimental and DFT calculation studies

Highlights: • Porous carbons were prepared from cellulose via hydrothermal carbonization and ZnCl₂ activation. • A facile and effective CuCl loading method resulted in high CO adsorption performance. • Copper-loaded porous carbon exhibited good cyclic stability using vacuum regeneration. • Density functional theory calculations correlated the experimental results. CO is used as a raw material to produce valuable chemicals. Adsorption using solid materials can be employed to separate and recover CO from gas mixtures. In this study, cellulose-based, porous carbons were prepared via hydrothermal carbonization and ZnCl₂ activation. The prepared porous carbons were used for CO separation after CuCl loading by a facile solid-state dispersion method to induce π-complexation and eventually enhance the affinity toward CO. The sample with the highest CO uptake of 3.62 mmol g⁻¹ at 298 K and 101 kPa had a carbon:CuCl loading ratio of 1:1. This is the highest reported CO adsorption on porous carbons using CuCl as a π-complexation-inducing material. In addition, several factors, including the selectivity of CO against CO₂ and the cyclic stability using vacuum regeneration, demonstrated the potential for industrial applications. Density functional theory (DFT) calculations theoretically elucidated that the presence of small and well-dispersed CuCl clusters induce excellent CO-selective adsorption performance, which is in accordance with the experimental results.