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

摘要

A high selectivity of NO_(x ) over N_(2) (simulating air) is found in silico when studying the adsorption of the ternary mixture N_(2)O_(4)/NO_(2)/N_(2) on the metal–organic framework MIL-127(Fe) by molecular simulations under consideration of the recombination reaction N_(2)O_(4) ? 2NO_(2). The number of N atoms in nitrogen oxides NO_(x ) 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.