Density functional theory study on the reaction mechanism of selective catalytic reduction of NO by NH3 over the γ-Fe2O3 (001) surface

被引：19
|
作者：
Xie, Chaoyue [1 ]
Sun, Yunlan [1 ]
Zhu, Baozhong [1 ]
Xu, Minggao [2 ]
Yu, Hailong [1 ]
Liu, Enhai [1 ]
机构：
[1] Changzhou Univ, Sch Petr Engn, Changzhou 213164, Jiangsu, Peoples R China
[2] Univ Sci & Technol China, Ctr Adv Combust & Energy, Hefei 230026, Anhui, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2020年 / 1192卷
基金：
中国国家自然科学基金;
关键词：
gamma-Fe2O3; catalyst; de-NOx; Gas adsorption; Reaction mechanism; Density functional theory; IN-SITU DRIFTS; SCR REACTION; ADSORPTION; O-2; DFT; NANOCATALYSTS; EFFICIENT;
D O I：
10.1016/j.comptc.2020.113052
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：
The de-NOx reaction mechanism of NH3, NO, and O-2 molecules over the gamma-Fe2O3 (0 0 1) surface was studied by a density functional theory calculation. For the gas adsorption property, NH3 and NO can be adsorbed on Fe-top sites. O-2 is adsorbed on Hollow site to form adsorbed oxygen. The de-NOx reactions mainly follow Eley-Rideal mechanism and three reaction schemes such as (1) NH3 and NO, (2) NO and O-2, and (3) NH3, NO, and O-2 were proposed. Scheme 1 has five steps: (1) NH3 adsorption, (2) NH3 dehydrogenation, (3) NH2NO formation, (4) NHNO formation, (5) N-2 and H2O formation. Scheme 2 is the oxidation path of NO, containing NO2 and NO3 formation. It confirms that adsorbed oxygen structure can promote the adsorption and oxidation of NO. Scheme 3 has five steps: (1) NH3 dehydrogenation, (2) NH2NO2 formation, (3) NHNO2 formation, (4) N2O formation, and (5) N-2 formation.
引用
收藏
页数：9
相关论文
共 50 条
  • [1] Mechanistic insight into the selective catalytic reduction of NO by NH3 over -Fe2O3 (001): a density functional theory study
    Fang, Qilong
    Zhu, Baozhong
    Sun, Yunlan
    Zhu, Zicheng
    Xu, Minggao
    Ge, Tingting
    CATALYSIS SCIENCE & TECHNOLOGY, 2019, 9 (01) : 116 - 124
  • [2] A DFT-D study on the reaction mechanism of selective catalytic reduction of NO by NH3 over the Fe2O3/Ni(111) surface
    Xie, Chaoyue
    Zhu, Baozhong
    Sun, Yunlan
    NEW JOURNAL OF CHEMISTRY, 2021, 45 (14) : 6458 - 6468
  • [3] A density functional theory study on the selective catalytic reduction of NO by NH3 reactivity of α-Fe2O3 (001) catalyst doped by Mn, Ti, Cr and Ni
    Lyu, Zekang
    Niu, Shengli
    Lu, Chunmei
    Zhao, Gaiju
    Gong, Zhiqiang
    Zhu, Ying
    FUEL, 2020, 267 (267)
  • [4] Effect of Sulfation on the Selective Catalytic Reduction of NO with NH3 Over γ-Fe2O3
    Haili Huang
    Yi Lan
    Wenpo Shan
    Feihong Qi
    Shangcao Xiong
    Yong Liao
    Yuwu Fu
    Shijian Yang
    Catalysis Letters, 2014, 144 : 578 - 584
  • [5] Effect of Sulfation on the Selective Catalytic Reduction of NO with NH3 Over γ-Fe2O3
    Huang, Haili
    Lan, Yi
    Shan, Wenpo
    Qi, Feihong
    Xiong, Shangcao
    Liao, Yong
    Fu, Yuwu
    Yang, Shijian
    CATALYSIS LETTERS, 2014, 144 (04) : 578 - 584
  • [6] Study of the adsorption of NH3 and NOx on the nano-γFe2O3 (001) surface with density functional theory
    Ren, Dongdong
    Gui, Keting
    APPLIED SURFACE SCIENCE, 2019, 487 : 171 - 179
  • [7] Effect of Surface Structure of α-Fe2O3 on the Selective Catalytic Reduction of NO by NH3
    Yang Xing-Ye
    Li Bin
    Sun Liang
    Huang Zhi-Wei
    Cheng Xiao-Min
    Zhang Tao-Wei
    Tang Xing-Fu
    ACTA PHYSICO-CHIMICA SINICA, 2012, 28 (01) : 184 - 188
  • [8] Reaction Pathways of the Selective Catalytic Reduction of NO with NH3 on the α-Fe2O3(012) Surface: a Combined Experimental and DFT Study
    Gao, Meng
    He, Guangzhi
    Zhang, Wenshuo
    Du, Jinpeng
    He, Hong
    ENVIRONMENTAL SCIENCE & TECHNOLOGY, 2021, 55 (16) : 10967 - 10974
  • [9] Selective Catalytic Reduction of NO by NH3 over MoO3 Promoted Fe2O3 Catalyst
    J. Wang
    Zh. Xu
    W. Zhao
    X. Li
    Kinetics and Catalysis, 2018, 59 : 628 - 634
  • [10] Selective Catalytic Reduction of NO by NH3 over MoO3 Promoted Fe2O3 Catalyst
    Wang, J.
    Xu, Zh.
    Zhao, W.
    Li, X.
    KINETICS AND CATALYSIS, 2018, 59 (05) : 628 - 634
12345