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

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 simulat...