Adsorption and the Chemical Reaction N2O4 ⇆ 2NO2 in the Presence of N2 in a Gas Phase Connected with a Carbon Nanotube

The paper shows, by molecular simulations, that a CNT (9,9) carbon nanotube allows very efficient separation of nitrogen oxides (NOx) from N-2, that has in good approximation properties of the complete air mixture. Gibbs ensemble Monte Carlo simulations are used to describe the adsorption. The permanent chemical reaction between N2O4 and NO2, which occurs simultaneously to adsorption, is treated by the reactive Monte Carlo simulation. A very high selectivity has been found. For a low pressure and at T = 298 K, an adsorption/reaction selectivity between NOx and N-2 can reach values up to 3 X 10(3).

Automated summary

The paper demonstrates through molecular simulations that a (9,9) carbon nanotube is highly efficient in separating nitrogen oxides from nitrogen in air, with a selectivity value reaching up to 3 × 10^3. This finding is significant for environmental protection and gas separation technology.