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Title: Hydrodeoxygenation of phenol to benzene and cyclohexane on Rh(111) and Rh(211) surfaces: Insights from density functional theory

Abstract

Herein we describe the C–O cleavage of phenol and cyclohexanol over Rh(111) and Rh(211) surfaces using density functional theory calculations. Our analysis is complemented by a microkinetic model of the reactions, which indicates that the C–O bond cleavage of cyclohexanol is easier than that of phenol and that Rh(211) is more active than Rh(111) for both reactions. This indicates that phenol will react mainly following a pathway of initial hydrogenation to cyclohexanol followed by hydrodeoxygenation to cyclohexane. In conclusion, we show that there is a general relationship between the transition state and the final state of both C–O cleavage reactions, and that this relationship is the same for Rh(111) and Rh(211).

Authors:
 [1];  [1];  [2];  [3]
  1. SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States)
  2. Technical Univ. of Denmark, Lyngby (Denmark)
  3. SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States); Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen (Germany); Karlsruhe Institute of Technology, Karlsruhe (Germany)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1311770
Grant/Contract Number:
1305-00015B
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 120; Journal Issue: 33; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Garcia-Pintos, Delfina, Voss, Johannes, Jensen, Anker D., and Studt, Felix. Hydrodeoxygenation of phenol to benzene and cyclohexane on Rh(111) and Rh(211) surfaces: Insights from density functional theory. United States: N. p., 2016. Web. doi:10.1021/acs.jpcc.6b02970.
Garcia-Pintos, Delfina, Voss, Johannes, Jensen, Anker D., & Studt, Felix. Hydrodeoxygenation of phenol to benzene and cyclohexane on Rh(111) and Rh(211) surfaces: Insights from density functional theory. United States. doi:10.1021/acs.jpcc.6b02970.
Garcia-Pintos, Delfina, Voss, Johannes, Jensen, Anker D., and Studt, Felix. 2016. "Hydrodeoxygenation of phenol to benzene and cyclohexane on Rh(111) and Rh(211) surfaces: Insights from density functional theory". United States. doi:10.1021/acs.jpcc.6b02970. https://www.osti.gov/servlets/purl/1311770.
@article{osti_1311770,
title = {Hydrodeoxygenation of phenol to benzene and cyclohexane on Rh(111) and Rh(211) surfaces: Insights from density functional theory},
author = {Garcia-Pintos, Delfina and Voss, Johannes and Jensen, Anker D. and Studt, Felix},
abstractNote = {Herein we describe the C–O cleavage of phenol and cyclohexanol over Rh(111) and Rh(211) surfaces using density functional theory calculations. Our analysis is complemented by a microkinetic model of the reactions, which indicates that the C–O bond cleavage of cyclohexanol is easier than that of phenol and that Rh(211) is more active than Rh(111) for both reactions. This indicates that phenol will react mainly following a pathway of initial hydrogenation to cyclohexanol followed by hydrodeoxygenation to cyclohexane. In conclusion, we show that there is a general relationship between the transition state and the final state of both C–O cleavage reactions, and that this relationship is the same for Rh(111) and Rh(211).},
doi = {10.1021/acs.jpcc.6b02970},
journal = {Journal of Physical Chemistry. C},
number = 33,
volume = 120,
place = {United States},
year = 2016,
month = 7
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 5works
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