4.6 Article

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

Journal

ACS OMEGA
Volume 5, Issue 22, Pages 13023-13033

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acsomega.9b04494

Keywords

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Funding

  1. Malaysia-Thailand Joint Authority (MTJA) Research Cess Fund (RCF) 2019
  2. Thailand Research Fund [MRG 6180001]
  3. Office of the Higher Education Commission [MRG 6180001]
  4. Center of Excellence for Innovation in Chemistry (PERCH-CIC)
  5. Office of the Higher Education Commission, Ministry of Education (OHEC) Research

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A high selectivity of NOx over N-2 (simulating air) is found in silico when studying the adsorption of the ternary mixture N2O4/NO2/N-2 on the metal-organic framework MIL-127(Fe) by molecular simulations under consideration of the recombination reaction N2O4 <-> 2NO(2). The number of N atoms in nitrogen oxides NOx and that in N-2 is used to define a selectivity of the combined adsorption and chemical recombination that can reach values of about 1000.

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