title: Design of amine-functionalized metal-organic frameworks for CO2 separation: the more amine, the better?
abstract: A total of 41,825 metal-organic frameworks (MOFs) were computationally screened toward the design of amine-functionalized MOFs for CO2 separation. Both the optimal species and number of amine functional groups were examined for eight MOFs with good performance in terms of CO2 uptake and selectivity. It was revealed that more amine functional groups grafted on the MOFs do not lead to a better CO2 separation capability, and the concept of saturation degree of functional groups was proposed. The ethylene-diamine-functionalized MOF-74 membrane was predicted to possess high CO2 permeation separation capability, which was confirmed by the parallel experimental test of gas permeation.
authors.affiliation: School of Chemistry and Chemical Engineering, South China University of Technology, Guangdong Provincial Key Lab for Green Chemical Product Technology and State Key Lab of Pulp and Paper Engineering, Guangzhou 510640, China. jianzhou@scut.edu.cn.
authors.forename: Zhiwei
authors.initials: Z
authors.lastname: Qiao
authors.affiliation: Institute of Physical Chemistry and Electrochemistry, Leibniz University of Hannover, Callinstrasse 22, 30167 Hannover, Germany.
authors.forename: Nanyi
authors.initials: N
authors.lastname: Wang
authors.affiliation: Department of Chemical and Biomolecular Engineering, National University of Singapore, 117576, Singapore.
authors.forename: Jianwen
authors.initials: J
authors.lastname: Jiang
authors.affiliation: School of Chemistry and Chemical Engineering, South China University of Technology, Guangdong Provincial Key Lab for Green Chemical Product Technology and State Key Lab of Pulp and Paper Engineering, Guangzhou 510640, China. jianzhou@scut.edu.cn.
authors.forename: Jian
authors.initials: J
authors.lastname: Zhou