Dataset for "Intrinsic flexibility of the EMT zeolite framework under pressure"

  • Antony Nearchou (Creator)
  • Mero-Lee Cornelius (Creator)
  • Jonathan Skelton University of Bath (Creator)
  • Zoe Jones (Contributor)
  • Andrew Cairns (Contributor)
  • Ines Collings (Contributor)
  • Paul Raithby (Project Leader)
  • Stephen Wells (Other)
  • Asel Sartbaeva (Project Leader)

Dataset

Description

A collection of the data used, and reported in the article "Intrinsic flexibility of the EMT zeolite framework under pressure". This includes high pressure powder X-ray diffraction data collected on the ID15B and ID27 beamlines at the European Synchrotron Radiation Facility (ESRF). It also includes the data from first-principles comparative DFT and lattice-dynamics calculations to calculate the lattice energy and vibrational entropy of the EMT and FAU frameworks. The purpose of this research was to gain a more coherent understanding as to the role of the organic additive 18-crown-6 ether to differentiate between synthesis of EMT and FAU-type zeolites. From the results, it is demonstrated that the 18-crown-6 ether molecule plays a crucial role in the free-energy of crystallisation, driving the framework assembly process towards the EMT topology.
Date made available12 Feb 2019
PublisherUniversity of Bath
Date of data production1 Jan 2016 - 31 Jul 2018

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