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Frontispiece: Tuning Gas Adsorption by Metal Node Blocking in Photoresponsive Metal–Organic Frameworks
Author(s) -
Yang ChiTa,
Kshirsagar Aseem Rajan,
Eddin Azzam Charaf,
Lin LiChiang,
Poloni Roberta
Publication year - 2018
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201885764
Subject(s) - azobenzene , adsorption , metal organic framework , isomerization , blocking (statistics) , metal , molecule , photochemistry , materials science , degradation (telecommunications) , irradiation , chemistry , chemical engineering , organic chemistry , computer science , catalysis , physics , computer network , telecommunications , engineering , nuclear physics
The reversible decrease in CO 2 adsorption measured experimentally upon light irradiation in a photoresponsive metal‐organic framework (MOF), PCN‐123, is identified to be primarily attributed to the blocking of the strong adsorbing metal sites by azobenzene molecules upon isomerization to cis configuration. This study, performed by combining first?principles calculations and classical molecular simulations, further shows that the same mechanism can be applied to another MOF as well as to other molecules such as alkanes and toxic gases. This suggests the general applicability of this identified key mechanism. For more information see the Communication by L.‐C. Lin and R. Poloni on page 15167 ff.