Nature Communications (May 2021)

Confinement effects and acid strength in zeolites

  • Emanuele Grifoni,
  • GiovanniMaria Piccini,
  • Johannes A. Lercher,
  • Vassiliki-Alexandra Glezakou,
  • Roger Rousseau,
  • Michele Parrinello

DOI
https://doi.org/10.1038/s41467-021-22936-0
Journal volume & issue
Vol. 12, no. 1
pp. 1 – 9

Abstract

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The structure of water around Brønsted acid sites in zeolites is shown to influence their catalytic activity. Here the authors shed light on confinement effects in different pores zeolites/water interfaces acidic strength by means of ab-initio molecular dynamics and enhanced sampling metadynamics techniques.