Open AccessAdsorption and the Chemical Reaction N2O4 ↔ 2NO2 in the Presence of N2 in a Gas Phase Connected with a Carbon Nanotube
Author(s) -
Somphob Thompho,
Siegfried Fritzsche,
Tatiya Chokbunpiam,
Tawun Remsungnen,
Wolfhard Janke,
Supot Hangbua
Publication year - 2021
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.1c01459
Subject(s) - adsorption , monte carlo method , selectivity , nox , chemistry , chemical reaction , nitrogen , thermodynamics , materials science , physics , organic chemistry , catalysis , statistics , mathematics , combustion
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 2 O 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 .