物理化学学报 >> 2012, Vol. 28 >> Issue (01): 189-194.doi: 10.3866/PKU.WHXB201111152

催化和表面科学 上一篇    下一篇

官能团修饰对MOF-5的气体分子吸附影响

陈驰, 庞军, 韩爽, 张碧霞, 黄苑, 缪灵, 江建军   

  1. 华中科技大学电子科学与技术系, 武汉 430074
  • 收稿日期:2011-09-09 修回日期:2011-10-24 发布日期:2011-12-29
  • 通讯作者: 缪灵 E-mail:miaoling@hust.edu.cn
  • 基金资助:

    国家自然科学基金(50771047)资助项目

Influence of Functional Group Decoration on Gas Adsorption in MOF-5

CHEN Chi, PANG Jun, HAN Shuang, ZHANG Bi-Xia, HUANG Yuan, MIAO Ling, JIANG Jian-Jun   

  1. Department of Electronic Science and Technology, Huazhong University of Science and Technology, Wuhan 430074, P. R. China
  • Received:2011-09-09 Revised:2011-10-24 Published:2011-12-29
  • Contact: MIAO Ling E-mail:miaoling@hust.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (50771047).

摘要: 采用紧束缚近似计算方法, 研究了金属有机骨架(MOF-5)和不同官能团(―NO2, ―NH2, ―CH3, ―OZn)修饰后的MOF-5 不同吸附位点的CO2等温室气体和部分工业废气吸附性能以及对不同气体的选择性吸附能力. 结果表明, 对于未修饰的MOF-5, 位点I 和II 是主要的吸附位点, 最大吸附能可达-0.25 eV. 官能团修饰提高了MOF-5对CO2的吸附能力, 其与官能团活性和局部位型密切相关. 其中―NO2修饰使各位点的CO2吸附能力都有一定提高. 同时, ―NO2 修饰后MOF-5 对空气环境(O2, N2, H2O 和CO2), 工业废气环境(CO2, CO, NO,NO2, SO2, SO3)中不同气体有明显的选择性吸附能力.

关键词: 紧束缚近似, MOF-5, 官能团修饰, 温室气体, 吸附

Abstract: This paper presents a comprehensive study about the adsorption ability of five different sites in metal-organic framework (MOF-5), including pure and different groups (―NO2, ―NH2, ―CH3, ― OZn) decorated ones, for CO2 and other greenhouse gases and industrial waste gases. The selective adsorption ability was investigated based on the tight binding approximation method. The results show that sites I and II are the major adsorption sites for pure MOF-5. The highest adsorption energy can be -0.25 eV. Group decoration enhances the adsorption ability of MOF-5 when adsorbing CO2, which is highly related to the activity of decorated groups and the local configurations. Among these groups, ― NO2 enhances the adsorption ability of all sites for CO2 absorption. The ―NO2 decorated MOF-5 shows an obvious selective adsorption ability for different gases in the air environment (O2, N2, H2O, CO2) and for industrial waste gases environment (CO2, CO, NO, NO2, SO2, SO3).

Key words: Tight binding approximation, MOF-5, Decoration of functional group, Greenhouse gas, Adsorption

MSC2000: 

  • O647