催化CO还原脱硝可行性研究  

Feasibility of Catalytic Reduction of Denitrification by CO

作　　者：秦毅红[1] 杜凯[1] 刘峰[1] 胡彬[1] 郑佳翔 

机构地区：[1]中南大学冶金与环境学院,湖南长沙410083

出　　处：《广州化工》2017年第9期95-97,127,共4页GuangZhou Chemical Industry

摘　　要：为了探究Mn掺杂对CeO_2(111)面催化性能的影响,本文利用第一性原理,对Mn掺杂CeO_2(111)面结构进行了结构优化,分别计算了体相及掺杂后的晶胞参数,总能量,总态密度和分态密度等。从理论上分析了Mn的掺杂对CeO_2(111)面电子结构的影响,结果表明:Mn掺杂改变了CeO_2(111)体系的几何结构和电子结构,增强了CeO_2结构中O的活泼性,降低了体系的氧空位形成能,从而改善体系的储放氧性能。说明Mn的掺杂,对CeO_2的催化性能有积极的影响。In order to investigate the effect of Mn doping on the catalytie performance of CeO2（ 111 ） surface, the OSC of Mn-doped CeO,（ 111 ） was studied by tile First Principle calculation based on DFT. The properties of CeO,- MnO was studied by calculating the total energy after structural improvement. The results indicated that the geometric and electronic structures were changed by Mn-doped CeO2, which resuhed in activating oxygen in CeO2, reducing formation energy of oxygen vacancies and improving OSC performance. It showed that tile doping of Mn had a positive effect on the catalytic performance of CeO2.

关 键 词：CO 催化还原 脱硝 CeO2-MnOx 密度泛函理论 储放氧性能 

分 类 号：X511[环境科学与工程—环境工程]