Samuel P. Wallbridge, Stuart Archer, Mark R. J. Elsegood, Jonathan L. Wagner, Jamieson K. Christie, Sandra E. Dann

An investigation into the adsorption mechanism of n-butanol by ZIF-8: a combined experimental and ab initio molecular dynamics approach

  • Physical and Theoretical Chemistry
  • General Physics and Astronomy

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.

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