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.

中文翻译：

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沸石载体高效筛选HCl氧化制Cl2铜基催化剂的性能与机理研究

铜基催化剂表现出卓越的反应活性和成本效益，使其在广泛的工业应用中极具前景。本研究采用实验和模拟相结合的方法进行，以研究铜负载量和载体类型 (ZSM-5/Y/Beta) 对氯化氢氧化生产氯气的影响。使用 XRD、BET 和 XPS 技术对催化剂的物理化学性质进行了表征。采用分子动力学和蒙特卡罗模拟来分析反应物在催化剂上的吸附和扩散过程。实验表明，铜负载量为12%的Y沸石负载催化剂表现出优异的催化活性，催化活性超过86%，并在120 h内保持稳定。分子模拟证实了Cu/Y沸石相对于Cu/Beta和Cu/ZSM-5沸石具有优越的吸附和扩散能力，证实了实验结果。