Origins of CH4/CO2 Adsorption Selectivity in Zeolitic Imidazolate Frameworks: A van der Waals Density Functional Study
作者： Keith G. Ray , David L. Olmsted , Yao Houndonougbo , Brian B. Laird , Mark Asta
DOI: 10.1021/JP404251M
关键词: Zeolitic imidazolate framework 、 Chemical physics 、 van der Waals force 、 Physical chemistry 、 Imidazolate 、 Atom 、 Hydrogen bond 、 Topology (chemistry) 、 Steric effects 、 London dispersion force 、 Chemistry
摘要: The energetics of methane binding are calculated in a set five zeolitic imidazolate framework (ZIF) materials using the van der Waals Density Functional 2 (vdW-DF2) [Lee, K.; et al. Phys. Rev. B 2010, 82, 081101]. These results compared to those from previous calculations for carbon dioxide same ZIFs [Phys. 2012, 85, 085410] examine roles electrostatic interactions, polarization, steric constraints, and hydrogen bonding determining CO2/CH4 adsorption selectivity. To isolate effect chemical functionalization linkers, considered share zeolite RHO topology metal atom (Zn). Methane is found be primarily bound by dispersion forces, thus, site geometry constraints have greatest influence on its binding. contrast where interactions play sizable role. quantify relative importance forces versus contribution...
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