中毒是造成SCR脱硝催化剂失活的主要原因之一，燃煤烟气中的碱金属及砷等组分的沉积会造成催化剂活性快速下降，研究催化剂在不同组分作用下的中毒机理并开发有效的抗中毒配方对SCR脱硝装置的运行至关重要。申请人的前期研究结果显示催化剂中毒与表面酸性和氧化还原性能的变化有关，本项目拟进一步结合分子模拟与实验表征，研究燃烧烟气中不同组分及不同存在形式对催化剂的中毒影响，得到一种基于量子化学计算的判断不同组分中毒强度的统一方法；同时，针对系列金属氧化物，实现分子模拟结果对催化剂关键特性（酸性、氧化性和被还原后重氧化性能）的准确预测，研究一种基于密度泛函原理计算的SCR脱硝催化组分功能化（惰性组分/载体、助催化组分、活性组分）划分方法，为催化剂的组分设计提供理论支撑。随后，结合催化剂中毒机理及催化组分筛选方法，针对酸性与氧化还原性能进行协调调控，研究一种催化剂在不同烟气组分条件下的抗中毒配方设计方法。

Poisoning is a major reason for deactivation of SCR catalyst. Various substances in flue gas can cause significant drop of the NOx conversion rate. Exploring the posioning profiles of catalyst by various components and developing effective poisoning-resistant catalyst are crucial for efficient removal of NOx in power plants. The previous research of the applicant shows that poisoning of catalyst is related to the change of acidity and redox properties. In this program, we intend to extend the study for catalyst poisoning under various substances. A systematic method to evaluate the poisoning strength of various components based on acidity and redox ability will be studied. Meanwhile, DFT calculations will be performed to study the acidity and redox ability of the catalyst. The theoretical results will be compared with experimental parameters. A theoretical method based on DFT calculations will be studied to evaluate the role of a metal oxide. After that, we will combined the above two theories and study a common approach to design poisoning-resistant catalyst under various conditions.