Study on highly efficient screening of HCl oxidation to Cl2 copper-based catalysts via a zeolite carrier: Performance and mechanism

Copper-based catalysts exhibit exceptional reactivity and cost-effectiveness, making them highly promising for a wide range of industrial applications. This study was conducted with a combined approach involving experiments and simulations to investigate the influence of copper loading and support type (ZSM-5/Y/Beta) on the oxidation of hydrogen chloride for chlorine gas production. The catalysts' physicochemical properties were characterized using XRD, BET, and XPS techniques. Molecular dynamics and Monte Carlo simulations were employed to analyze the adsorption and diffusion processes of reactants on the catalysts. The experiment revealed that the catalyst supported on a Y zeolite with 12% copper loading exhibited excellent catalytic activity, surpassing 86%, and remained stable for 120 h. Molecular simulations confirm the superior adsorption and diffusion capabilities of the Cu/Y zeolite compared to Cu/Beta and Cu/ZSM-5 zeolites, corroborating the experimental results.