Computational Design of a Photoresponsive Metal-Organic Framework for Post Combustion Carbon Capture

Cited 0 time in webofscience Cited 0 time in scopus
  • Hit : 19
  • Download : 0
A Mg-IRMOF-74-III structure with azopyridine molecules attached to its unsaturated metal sites is proposed as a new photoresponsive metal-organic framework (MOF) for CO2 capture. Computational simulations indicate that the photochemically induced trans-to-cis transition of the material leads to significant alteration in the CO2 capacity. Specifically, the grand canonical Monte Carlo simulation showed a CO2 adsorption capacity of 89.6 cm(3)/g at the trans phase, which is higher than any other photoresponsive MOF reported thus far. Moreover, a large desorption capacity of 82.7% can be explained from significant alteration of the pore size distribution that comes from the trans-to-cis transition. Our work is anticipated to provide a blueprint for computational designing of the new photoresponsive MOF prior to the actual experimental synthesis.
Publisher
AMER CHEMICAL SOC
Issue Date
2020-06
Language
English
Article Type
Article
Citation

JOURNAL OF PHYSICAL CHEMISTRY C, v.124, no.24, pp.13162 - 13167

ISSN
1932-7447
DOI
10.1021/acs.jpcc.0c01878
URI
http://hdl.handle.net/10203/275810
Appears in Collection
CBE-Journal Papers(저널논문)
Files in This Item
There are no files associated with this item.

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0