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

Somphob Thompho; Siegfried Fritzsche; Tatiya Chokbunpiam; Tawun Remsungnen; Wolfhard Janke; Supot Hannongbua

doi:10.1021/acsomega.1c01459

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

ACS Omega. 2021 Jun 29;6(27):17342-17352. doi: 10.1021/acsomega.1c01459. eCollection 2021 Jul 13.

Authors

Somphob Thompho¹, Siegfried Fritzsche², Tatiya Chokbunpiam³, Tawun Remsungnen⁴, Wolfhard Janke⁵, Supot Hannongbua⁶

Affiliations

¹ Pharmaceutical Research Instrument Center, Faculty of Pharmaceutical Sciences, Chulalongkorn University, Pathum Wan, Bangkok 10330, Thailand.
² Institute of Theoretical Physics, Leipzig University, 04081 Leipzig, Germany.
³ Department of Chemistry and Center of Excellence for Innovation in Chemistry Faculty of Science, Ramkhamhaeng University, Bangkok 10240, Thailand.
⁴ Faculty of Interdisciplinary Studies, Khon Kaen University, Nong Khai 43000, Thailand.
⁵ Institute of Theoretical Physics, Faculty of Physics and Geosciences, Leipzig University, 04081 Leipzig, Germany.
⁶ Computational Chemistry Unit Cell (CCUC), Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand.

Abstract

The paper shows, by molecular simulations, that a CNT (9,9) carbon nanotube allows very efficient separation of nitrogen oxides (NO _x ) from N₂, 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 NO _x and N₂ can reach values up to 3 × 10³.