Catalytic Reaction Mechanism of NO-CO on the ZrO 2 (110) and (111) Surfaces.

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  • Author(s): Cao X;Cao X; Zhang C; Zhang C; Wang Z; Wang Z; Sun X; Sun X
  • Source:
    International journal of molecular sciences [Int J Mol Sci] 2019 Dec 05; Vol. 20 (24). Date of Electronic Publication: 2019 Dec 05.
  • Publication Type:
    Journal Article
  • Language:
    English
  • Additional Information
    • Source:
      Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067 (Electronic) Linking ISSN: 14220067 NLM ISO Abbreviation: Int J Mol Sci Subsets: MEDLINE
    • Publication Information:
      Original Publication: Basel, Switzerland : MDPI, [2000-
    • Subject Terms:
      Models, Chemical*; Carbon Monoxide/*chemistry ; Nitrogen Oxides/*chemistry ; Zirconium/*chemistry; Catalysis
    • Abstract:
      Due to the large population of vehicles, significant amounts of carbon monoxide (CO), nitrogen oxides (NO x ), and unburned hydrocarbons (HC) are emitted into the atmosphere, causing serious pollution to the environment. The use of catalysis prevents the exhaust from entering the atmosphere. To better understand the catalytic mechanism, it is necessary to establish a detailed chemical reaction mechanism. In this study, the adsorption behaviors of CO and NO, the reaction of NO reduction with CO on the ZrO 2 (110) and (111) surfaces was performed through periodic density functional theory (DFT) calculations. The detailed mechanism for CO 2 and N 2 formation mainly involved two intermediates N 2 O complexes and NCO species. Moreover, the existence of oxygen vacancies was crucial for NO reduction reactions. From the calculated energy, it was found that the pathway involving NCO intermediate interaction occurring on the ZrO 2 (110) surface was most favorable. Gas phase N 2 O formation and dissociation were also considered in this study. The results indicated the role of reaction intermediates NCO and N 2 O in catalytic reactions, which could solve the key scientific problems and disputes existing in the current experiments.
    • References:
      Phys Rev B Condens Matter. 1992 Jun 15;45(23):13244-13249. (PMID: 10001404)
      Phys Chem Chem Phys. 2016 Dec 7;18(48):33282-33286. (PMID: 27896341)
      ACS Appl Mater Interfaces. 2019 Jun 26;11(25):22240-22254. (PMID: 31124652)
    • Grant Information:
      21607011 National Natural Science Foundation of China; 21976109 National Natural Science Foundation of China; 2019GSF109021 Key Research and Development Project of Shandong Province; 2019GSF109037 Key Research and Development Project of Shandong Province; ZR2018MB043 Natural Science Foundation of Shandong Province; 2018JC027 The Fundamental Research Funds of Shandong University
    • Contributed Indexing:
      Keywords: Carbon monoxide; Density functional theory; Nitric oxide; Reaction mechanism; Zirconium dioxide
    • Accession Number:
      0 (Nitrogen Oxides)
      7U1EE4V452 (Carbon Monoxide)
      C6V6S92N3C (Zirconium)
      S38N85C5G0 (zirconium oxide)
    • Publication Date:
      Date Created: 20191211 Date Completed: 20200415 Latest Revision: 20200415
    • Publication Date:
      20240829
    • Accession Number:
      PMC6940978
    • Accession Number:
      10.3390/ijms20246129
    • Accession Number:
      31817354