On the water structure at hydrophobic interfaces and the roles of water on transition-metal catalyzed reactions: A short review

Xiaohong Zhang, Torrie E. Sewell, Brittany Glatz, Sapna Sarupria, Rachel B. Getman

Research output: Contribution to journalArticlepeer-review

32 Scopus citations

Abstract

Interest into the roles of water on aqueous phase heterogeneous catalysis is burgeoning. This short review summarizes the influences of hydrogen bonding on adsorption and how water molecules act as co-catalysts in aqueous phase heterogeneous catalysis. These phenomena, which involve interactions and/or reactions with “dangling” hydroxyl or hydroxide groups from nearby water molecules, are related to interfacial phenomena that have been observed at water/oil interfaces in organic synthesis. The hypothesized water structures at water/oil interfaces in organic synthesis is presented, and predictions about how analogous structural effects could influence catalytic chemistry at water/transition metal interfaces are discussed. The focus of this review is on computational methods and observations, but some experimental methods and findings are discussed as well.

Original languageEnglish (US)
Pages (from-to)57-64
Number of pages8
JournalCatalysis Today
Volume285
DOIs
StatePublished - 2017
Externally publishedYes

Bibliographical note

Funding Information:
This research was funded by the National Science Foundation under grant numbers CBET-1438325 and CBET-1554385. We also acknowledge financial support from Clemson University start-up funds. Simulations were performed on the Palmetto Supercomputer Cluster, which is maintained by the Cyberinfrastructure Technology Integration Group at Clemson University.

Publisher Copyright:
© 2017 Elsevier B.V.

Keywords

  • Aqueous phase catalysis
  • Computational catalysis
  • Heterogeneous catalysis
  • Molecular dynamics
  • Quantum mechanics
  • Solvation model

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