Adsorption and the Chemical Reaction N ₂O ₄ ↔ 2NO ₂ in the Presence of N ₂ in a Gas Phase Connected with a Carbon Nanotube

Abstract

The paper shows, by molecular simulations, that a CNT (9,9) carbon nanotube allows very efficient separation of nitrogen oxides (NO _x ) 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 N ₂O ₄ and NO ₂, 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 NO _x and N ₂ can reach values up to 3 × 10 ³.