掺杂Ce改善Mn基脱硝催化剂抗水抗硫性的模拟分析

Simulation analysis of improving water and sulfur resistance of Mn-Based denitration catalyst by doping Ce

中文关键词: ZSM-5分子筛，Ce，抗水抗硫性，密度泛函，SCR脱硝实验

英文关键词: ZSM-5 molecular sieve, Ce, water and sulfur resistance, density functional, SCR denitration experiment

中文摘要:

      本文通过密度泛函理论（DFT）在原子层面探索了载体类型、金属元素对催化剂抗水抗硫性的影响机制。研究发现，H2O分子在活性组分β-MnO2上的吸附为物理吸附，且相比于 γ -AI2O3载体，H2O分子在ZSM-5分子筛载体上更难吸附，ZSM-5分子筛作载体能提高催化剂的抗水性；掺杂金属元素Ce，不仅抑制了H2O分子在活性组分β-MnO2上的吸附，而且阻碍了SO2分子与活性组分β-MnO2的反应；当SO2和H2O分子同时吸附时，由于SO2的吸附能力更强会优先吸附且占用更多的吸附位，SO2分子会阻碍H2O分子的吸附。通过实验方式对模拟结果进行验证，实验结果与模拟结果一致，进一步证明了模拟结果的准确性。该研究为提高催化剂的抗水抗硫性提供了理论依据。

英文摘要:

      In this paper, density functional theory (DFT) is used to explore the influence mechanism of carrier type and metal elements on the water and sulfur resistance of catalysts at the atomic level. It was found that the adsorption of H2O molecules on the active component β-MnO2 is physical adsorption, and the H2O molecules are more difficult to adsorb on the ZSM-5 molecular sieve carrier than the γ-AI2O3 carrier. ZSM-5 molecular sieve can improve the water resistance of the catalyst; doping with the metal element Ce, inhibiting the adsorption of H2O molecules on the active component β-MnO2, hindering the reaction of SO2 molecules with the active component β-MnO2, When SO2 and H2O molecules are adsorbed at the same time, SO2 molecules will hinder the adsorption of H2O molecules because the adsorption capacity of SO2 is stronger and preferentially adsorbs and takes up more adsorption sites. Furthermore, the simulation results were verified experimentally, and the experimental results were consistent with the simulation results, which further proved the accuracy of the simulation results. This study provides a theoretical basis for improving the water and sulfur resistance of the catalyst.