Understanding the adsorption of NH3, NO and O2on the MnOx/SiO2β-cristobalite (101) surface with density functional theory

被引：6
作者：
Gu, Shaochen [1 ]
Gui, Keting [1 ]
Ren, Dongdong [1 ]
Wei, Yuliang [1 ]
机构：
[1] Southeast Univ, Key Lab Thermal Convers & Control, Minist Educ, Nanjing 210096, Peoples R China
来源：
REACTION KINETICS MECHANISMS AND CATALYSIS | 2020年 / 130卷 / 02期
基金：
中国国家自然科学基金;
关键词：
DFT; Adsorption; MnO(2)and Mn2O3; NO removal; NH3-SCR catalyst; SELECTIVE CATALYTIC-REDUCTION; MECHANISM; OXIDE; PERFORMANCE; OXIDATION; DRIFT; SCR;
D O I：
10.1007/s11144-020-01827-3
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Based on the density functional theory, the adsorption processes of NH3, and NO and O(2)on the Mn active sites of MnOx/SiO2 beta-cristobalite (101) surface were simulated. The results show that NH3, NO and O(2)can be effectively adsorbed on the Mn active sites of both MnO2/SiO2 beta-cristobalite (101) and Mn2O3/SiO2 beta-cristobalite (101) surface. The adsorption characteristics of the two catalysts are different. The adsorption energy of NH(3)molecule on the MnO2/SiO2 beta-cristobalite (101) surface is much higher than that on the Mn active sites of Mn2O3/SiO2 beta-cristobalite (101) surface. The NO molecule and the O(2)molecule are a little easier to be adsorbed on the Mn active sites of Mn2O3/SiO2 beta-cristobalite (101) surface. The large difference of NH(3)adsorption energy between the two catalysts becomes one of the main reasons why MnO2/SiO(2)has better catalytic activity than Mn2O3/SiO2. Furthermore, the high adsorption energy of NH(3)on MnO2/SiO(2)surface proves that SiO(2)is an excellent carrier and MnO2/SiO(2)catalyst is an outstanding NH3-SCR catalyst at low temperature.
引用
收藏
页码：741 / 751
页数：11
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