Journal
ACS OMEGA
Volume 5, Issue 22, Pages 13023-13033Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsomega.9b04494
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Funding
- Malaysia-Thailand Joint Authority (MTJA) Research Cess Fund (RCF) 2019
- Thailand Research Fund [MRG 6180001]
- Office of the Higher Education Commission [MRG 6180001]
- Center of Excellence for Innovation in Chemistry (PERCH-CIC)
- 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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