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

doi:10.1016/j.cattod.2017.02.002

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 journal › Article › peer-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 language	English (US)
Pages (from-to)	57-64
Number of pages	8
Journal	Catalysis Today
Volume	285
DOIs	https://doi.org/10.1016/j.cattod.2017.02.002
State	Published - 2017
Externally published	Yes

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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10.1016/j.cattod.2017.02.002

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

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.",

keywords = "Aqueous phase catalysis, Computational catalysis, Heterogeneous catalysis, Molecular dynamics, Quantum mechanics, Solvation model",

author = "Xiaohong Zhang and Sewell, {Torrie E.} and Brittany Glatz and Sapna Sarupria and Getman, {Rachel B.}",

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: {\textcopyright} 2017 Elsevier B.V.",

year = "2017",

doi = "10.1016/j.cattod.2017.02.002",

language = "English (US)",

volume = "285",

pages = "57--64",

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T2 - A short review

AU - Zhang, Xiaohong

AU - Sewell, Torrie E.

AU - Glatz, Brittany

AU - Sarupria, Sapna

AU - Getman, Rachel B.

N1 - 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.

PY - 2017

Y1 - 2017

N2 - 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.

AB - 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.

KW - Aqueous phase catalysis

KW - Computational catalysis

KW - Heterogeneous catalysis

KW - Molecular dynamics

KW - Quantum mechanics

KW - Solvation model

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JO - Catalysis Today

JF - Catalysis Today

SN - 0920-5861

ER -

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

Abstract

Bibliographical note

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