An investigation into the adsorption mechanism of n-butanol by ZIF-8: a combined experimental and ab initio molecular dynamics approach
Open Access
- 11 July 2023
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 25 (29) , 19911-19922
Abstract
Experimental techniques including DRIFTS and solid-state NMR spectroscopy are employed alongside ab initio molecular dynamics simulations to characterise the mechanism of adsorption of n-butanol by ZIF-8; revealed to be driven by hydrogen bonding.Keywords
Funding Information
- Engineering and Physical Sciences Research Council (Loughborough University DTP/EP/N509516/1, Loughborough University DTP/EP/R513088/1, Loughborough University DTP/EP/T518098/1)
- Society of Chemical Industry (Sydney Andrew's Scholarship)
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