论文名称：Molecular simulation of adsorption of NO and CO2 mixtures by a Cu-BTC metal organic framework
论文类型：期刊论文
发表刊物：CURRENT APPLIED PHYSICS
收录刊物：SCIE、EI、Scopus
卷号：15
期号：9
页面范围：1070-1074
ISSN号：1567-1739
关键字：Metal organic frameworks; Adsorption; Gaseous mixture; GCMC and DFT theory
摘要：Environmental problems due to the discharge of gases, including NO and CO2, in addition, diseases caused by improper concentration of NO and CO2 in vivo must be resolved. In this study, Grand canonical Monte Carlo (GCMC) simulations are combined with density functional theory (DFT) to calculate the adsorption of NO and CO2 from a dual-component mixture to the Cu-BTC metal organic framework. The results show that the adsorption isotherms for various molar ratios of the gaseous mixture followed a Langmuir distribution. At higher pressures more CO2 than NO was adsorbed by Cu-BTC, with NO showing a tendency to desorb. However, better results for adsorption of NO were observed at lower pressures. For the different pressure and molar ratios of the gaseous mixture examined, more CO2 than NO was always adsorbed. Compared with three-way catalysts, Cu-BTC offers benefits to adsorption of CO2 and NO from gaseous mixtures without increased durability problems. (C) 2015 Elsevier B.V. All rights reserved.
发表时间：2015-09-01