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作者:

Wei, Lu (Wei, Lu.) | Cui, Suping (Cui, Suping.) (学者:崔素萍) | Guo, Hongxia (Guo, Hongxia.) (学者:郭红霞)

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EI Scopus SCIE

摘要:

Modification of manganese-based selective catalytic reduction (SCR) catalyst by five kinds of the element was studied to improve its SO2 resistance. In this paper, density functional theory (DFT) calculation was used to analyze the effects of doped atom on electronic dispersion and crystal structure of MnO2(100). Our result demonstrated that the doping of Ni, Cr, and Co could increase the strength of Lewis acid sites for the manganese based catalyst, while Se and Sn decrease that. On the other hand, the manganese-based catalyst modified by Se and Sn present better resistance to sulfur poisoning. By comparing the dissociation energy barrier of NH3 over different element doped catalyst and analyzing the partial density of state (PDOS) for SO2 adsorbed on the catalyst, we found that Cr could be as a potential dopant modifying the manganese catalyst, because of it could convert sulfur to Bronsted acid sites which catalyze NH3-SCR through followed the LH-mechanism.

关键词:

DFT Low-temperature Manganese-based catalyst SCR SO2 resistance

作者机构:

  • [ 1 ] [Wei, Lu]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 2 ] [Cui, Suping]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 3 ] [Guo, Hongxia]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China

通讯作者信息:

  • 崔素萍

    [Cui, Suping]Pingleyuan 100, Beijing 100124, Peoples R China

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来源 :

MOLECULAR CATALYSIS

ISSN: 2468-8231

年份: 2018

卷: 459

页码: 31-37

4 . 6 0 0

JCR@2022

被引次数:

WoS核心集被引频次: 25

SCOPUS被引频次: 26

ESI高被引论文在榜: 0 展开所有

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中文被引频次:

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