HCl oxidation to Cl₂ catalyzed by Cu‐based catalysis is an effective way to realize the sustainable development of chlorine‐involved industries. In this work, we investigated the role of promoter Mn on CuO/Al₂O₃ in HCl oxidation to Cl₂. The X‐ray diffraction (XRD), scanning electron microscopy (SEM), high‐resolution transmission electron microscopy (HRTEM) and H₂‐temperature programmed reduction (H₂‐TPR) characterizations suggested that Cu could be well dispersed in the MnO_x lattice and hindered the reduction of CuO due to their strong interaction. The catalyst showed an unprecedentedly stable HCl conversion rate (x _HCl) of about 79 % with space time yield (STY) of 2.14 g_Cl2 g_cat⁻¹ h⁻¹ in a 1000 hours test. The results of reaction kinetics suggested that the deep chlorination of catalysts was significantly inhibited under the reaction atmosphere. Density functional theory (DFT) calculations proved that the binding energy of O on CuO−MnO_x /Al₂O₃ ternary system was significantly strengthened that overwhelmed Cl, with ΔG_O (−4.12 eV) ≪ ΔG_Cl (‐1.75 eV), which greatly inhibited the poisoning of reactive sites by Cl*. A good correlation between experimental observations and theoretical calculations was established in this work.

中文翻译：

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理解Mn对CuO / Al2O3的催化作用HCl氧化为Cl2的促进作用

铜基催化的HCl氧化为Cl ₂是实现含氯工业可持续发展的有效途径。在这项工作中，我们研究了助剂Mn在HCl氧化成Cl _2中对CuO / Al ₂ O ₃的作用。X射线衍射（XRD），扫描电子显微镜（SEM），高分辨率透射电子显微镜（HRTEM）和H ₂程序升温还原（H ₂ -TPR ）表征表明，Cu可以很好地分散在MnO _x中由于它们的强相互作用而阻碍了CuO的还原。催化剂显示出前所未有的稳定HCl转化率（x _HCl）约为79％，在1000小时测试中的时空产率（STY）为2.14 g _Cl2  g _cat ^-1  h ^-1。反应动力学结果表明，在反应气氛下，催化剂的深度氯化作用受到明显抑制。密度泛函理论（DFT）计算证明的O对CuO-MnO的结合能_X / Al的₂ ö ₃三元体系显著加强了淹没氯，与ΔG _Ö（-4.12电子伏特）«ΔG_氯（-1.75电子伏特），大大抑制了Cl *对反应位的中毒。在这项工作中建立了实验观察结果与理论计算之间的良好关联。