Combined Adsorption and Reaction in the Ternary Mixture N2, N2O4, NO2 on MIL-127 Examined by Computer Simulations

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • Siegfried Fritzsche
  • Tatiya Chokbunpiam
  • Jürgen Caro
  • Supot Hannongbua
  • Wolfhard Janke
  • Tawun Remsungnen

Organisationseinheiten

Externe Organisationen

  • Universität Leipzig
  • Chulalongkorn University
  • Khon Kaen University
  • Ramkhamhaeng University
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Details

OriginalspracheEnglisch
Seiten (von - bis)13023-13033
Seitenumfang11
FachzeitschriftACS Omega
Jahrgang5
Ausgabenummer22
Frühes Online-Datum27 Mai 2020
PublikationsstatusVeröffentlicht - 9 Juni 2020

Abstract

A high selectivity of NOx over N2 (simulating air) is found in silico when studying the adsorption of the ternary mixture N2O4/NO2/N2 on the metal-organic framework MIL-127(Fe) by molecular simulations under consideration of the recombination reaction N2O4 ↔ 2NO2. The number of N atoms in nitrogen oxides NOx and that in N2 is used to define a selectivity of the combined adsorption and chemical recombination that can reach values of about 1000.

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Combined Adsorption and Reaction in the Ternary Mixture N2, N2O4, NO2 on MIL-127 Examined by Computer Simulations. / Fritzsche, Siegfried; Chokbunpiam, Tatiya; Caro, Jürgen et al.
in: ACS Omega, Jahrgang 5, Nr. 22, 09.06.2020, S. 13023-13033.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Fritzsche, S, Chokbunpiam, T, Caro, J, Hannongbua, S, Janke, W & Remsungnen, T 2020, 'Combined Adsorption and Reaction in the Ternary Mixture N2, N2O4, NO2 on MIL-127 Examined by Computer Simulations', ACS Omega, Jg. 5, Nr. 22, S. 13023-13033. https://doi.org/10.1021/acsomega.9b04494
Fritzsche, S., Chokbunpiam, T., Caro, J., Hannongbua, S., Janke, W., & Remsungnen, T. (2020). Combined Adsorption and Reaction in the Ternary Mixture N2, N2O4, NO2 on MIL-127 Examined by Computer Simulations. ACS Omega, 5(22), 13023-13033. https://doi.org/10.1021/acsomega.9b04494
Fritzsche S, Chokbunpiam T, Caro J, Hannongbua S, Janke W, Remsungnen T. Combined Adsorption and Reaction in the Ternary Mixture N2, N2O4, NO2 on MIL-127 Examined by Computer Simulations. ACS Omega. 2020 Jun 9;5(22):13023-13033. Epub 2020 Mai 27. doi: 10.1021/acsomega.9b04494
Fritzsche, Siegfried ; Chokbunpiam, Tatiya ; Caro, Jürgen et al. / Combined Adsorption and Reaction in the Ternary Mixture N2, N2O4, NO2 on MIL-127 Examined by Computer Simulations. in: ACS Omega. 2020 ; Jahrgang 5, Nr. 22. S. 13023-13033.
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title = "Combined Adsorption and Reaction in the Ternary Mixture N2, N2O4, NO2 on MIL-127 Examined by Computer Simulations",
abstract = "A high selectivity of NOx over N2 (simulating air) is found in silico when studying the adsorption of the ternary mixture N2O4/NO2/N2 on the metal-organic framework MIL-127(Fe) by molecular simulations under consideration of the recombination reaction N2O4 ↔ 2NO2. The number of N atoms in nitrogen oxides NOx and that in N2 is used to define a selectivity of the combined adsorption and chemical recombination that can reach values of about 1000. ",
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note = "Funding Information: S.F. and T.R. thank the Khon Kaen University for International Visiting Scholar 2019 and the Integrated Research Group for Energy and Environment for its hospitality in Nong Khai Campus. T.C., T.R., and S.H. thank for partially financial support from the Malaysia-Thailand Joint Authority (MTJA) Research Cess Fund (RCF) 2019, the Thailand Research Fund and Office of the Higher Education Commission (MRG 6180001), the Center of Excellence for Innovation in Chemistry (PERCH-CIC), and the Office of the Higher Education Commission, Ministry of Education (OHEC) Research. We would like to thank the Computer Center of the University of Leipzig for computer time and facilities provided and Mr. Rost for his kind support. We also thank one referee for suggesting the simulation with the fictive system without the reaction that gave important insights. ",
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AU - Fritzsche, Siegfried

AU - Chokbunpiam, Tatiya

AU - Caro, Jürgen

AU - Hannongbua, Supot

AU - Janke, Wolfhard

AU - Remsungnen, Tawun

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PY - 2020/6/9

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