在与碳纳米管相连的气相中存在N时，NO的吸附及化学反应NO ↔ 2NO

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

Pharmaceutical Research Instrument Center, Faculty of Pharmaceutical Sciences, Chulalongkorn University, Pathum Wan, Bangkok 10330, Thailand.

Institute of Theoretical Physics, Leipzig University, 04081 Leipzig, Germany.

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

The paper shows, by molecular simulations, that a CNT (9,9) carbon nanotube allows very efficient separation of nitrogen oxides (NO ) from N, 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 NO and NO, 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 = 298 K, an adsorption/reaction selectivity between NO and N can reach values up to 3 × 10.

该论文通过分子模拟表明，一根(9,9)碳纳米管能够非常高效地从具有近似完全空气混合物性质的氮气中分离出氮氧化物(NO)。吉布斯系综蒙特卡罗模拟用于描述吸附过程。吸附过程中同时发生的NO与NO之间的永久化学反应，采用反应性蒙特卡罗模拟进行处理。研究发现了非常高的选择性。在低压和298K温度下，NO与N之间的吸附/反应选择性可达3×10。