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

页码：741 / 751

页数：11

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