摘要
在介观假设的基础上,设计了掺有金属离子的MOF-5结构模型,将MOF-5框架中的锌离子替换为钙、镁、钴、镍、铜离子,并采用GCMC方法,基于UFF力场,研究掺杂了不同金属粒子在不同浓度下的MOF-5吸附甲烷的能力,并给出了理论解释。结果表明,高浓度的Ca离子掺杂可以使MOF-5吸附甲烷的能力增强,为实验提供了理论指导。
The Zn2＋ions in metal organic framework（MOF）-5were substituted with 5different kinds of metal ions：Ca^2＋,Mg^2＋,Co^2＋,Ni^2＋,Cu^2＋,which was based on the mesoscopic assumption ignoring the metallic cluster and porous structure change.The intramolecular parameters were calculated according to the universal force field.It was studied that how the various doping metal ions in different number effected the gas-adsorption ability of MOF-5.The result showed that with increasing number of calcium ions doping,the ability of gas-adsorption was improved.
出处
《化工新型材料》
CAS
CSCD
北大核心
2015年第2期93-96,共4页
New Chemical Materials
基金
国家自然科学基金(21376026)
中央高校基本科研业务费(2013JBM087)
关键词
MOFS
掺杂
吸附
GCMC
有机气体
metal organic frameworks（MOFs）
doping
adsorption
Grand Canonical MonteCarlo（GCMC）
organic gas
