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

Garcia-Pintos, Delfina; Voss, Johannes; Jensen, Anker D.; Studt, Felix

doi:10.1021/acs.jpcc.6b02970

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

Journal Article · Fri Jul 22 00:00:00 EDT 2016 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.6b02970 · OSTI ID:1311770

Garcia-Pintos, Delfina ^[1]; Voss, Johannes ^[1]; Jensen, Anker D. ^[2]; Studt, Felix ^[3]

SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States)
Technical Univ. of Denmark, Lyngby (Denmark)
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)

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).

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE

OSTI ID:: 1311770

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 33 Vol. 120; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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