MOF-177吸附CO2、CH4的模拟研究

被引：11
|
作者：
朱炜 [1 ]
李庆 [1 ]
张萍 [1 ]
侯海云 [1 ]
樊增禄 [2 ]
机构：
[1] 西安工程大学环境与化学工程学院
[2] 西安工程大学纺织科学与工程学院
来源：
纺织高校基础科学学报 | 2018年 / 31卷 / 01期
关键词：
金属有机框架; 二氧化碳; 甲烷; 分子模拟;
D O I：
10.13338/j.issn.1006-8341.2018.01.015
中图分类号：
O647.3 [吸附];
学科分类号：
摘要：
针对材料吸附机理难以实验获取的问题,采用密度泛函理论（DFT）计算和巨正则系综蒙特卡罗（GCMC）模拟相结合的方法研究MOF-177对CO2、CH4的吸附过程,得到各组分的等温吸附曲线、定压吸附量、亨利系数,并给出CO2和CH4在MOF-177中的吸附细节信息.该研究结果对于理解MOF材料吸附温室气体机理和开发筛选更有效的MOF吸附剂有理论指导意义.
引用
收藏
页码：90 / 96
页数：7
相关论文
共 9 条
  • [1] Progress in carbon dioxide separation and capture: A review
    Rajender Gupta
    Rachid B Slimane
    Alan E Bland
    Ian Wright
    [J]. Journal of Environmental Sciences, 2008, (01) : 14 - 27
  • [2] 分子模拟的理论与实践[M]. 化学工业出版社 , 陈正隆, 2007
  • [3] CO2 adsorption using amine-functionalized mesoporous silica prepared via anionic surfactant-mediated synthesis
    Kim, Se-Na
    Son, Won-Jin
    Choi, Jung-Sik
    Ahn, Wha-Seung
    [J]. MICROPOROUS AND MESOPOROUS MATERIALS, 2008, 115 (03) : 497 - 503
  • [4] Preparation of carbon dioxide adsorbents from the chemical activation of urea–formaldehyde and melamine–formaldehyde resins[J] . T.C. Drage,A. Arenillas,K.M. Smith,C. Pevida,S. Piippo,C.E. Snape.Fuel . 2006 (1)
  • [5] Novel CO2 absorbents using lithium-containing oxide
    Kato, M
    Nakagawa, K
    Essaki, K
    Maezawa, Y
    Takeda, S
    Kogo, R
    Hagiwara, Y
    [J]. INTERNATIONAL JOURNAL OF APPLIED CERAMIC TECHNOLOGY, 2005, 2 (06) : 467 - 475
  • [6] Hydrogen and methane sorption in dry and water-loaded multiwall carbon nanotubes
    Zhou, L
    Sun, Y
    Yang, ZG
    Zhou, Y
    [J]. JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2005, 289 (02) : 347 - 351
  • [7] Adsorption separation of carbon dioxide from flue gas of natural gas-fired boiler by a novel nanoporous “molecular basket” adsorbent[J] . Xiaochun Xu,Chunshan Song,Bruce G. Miller,Alan W. Scaroni.Fuel Processing Technology . 2005 (14)
  • [8] Eutectic salt promoted lithium zirconate: Novel high temperature sorbent for CO 2 capture[J] . Daniel J. Fauth,Elizabeth A. Frommell,James S. Hoffman,Randall P. Reasbeck,Henry W. Pennline.Fuel Processing Technology . 2005 (14)
  • [9] High temperature ammonia treatment of activated carbon for enhancement of CO 2 adsorption[J] . J Przepiórski,M Skrodzewicz,A.W Morawski.Applied Surface Science . 2003 (1)
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