On the role of the surface oxygen species during A–H (A = C, N, O) bond activation: a density functional theory study

Jong Suk Yoo; Tuhin S. Khan; Frank Abild-Pedersen; Jens K. Nørskov; Felix Studt

doi:10.1039/C4CC08658A

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On the role of the surface oxygen species during A–H (A = C, N, O) bond activation: a density functional theory study†

Jong Suk Yoo,^ab Tuhin S. Khan,^ab Frank Abild-Pedersen,^ab Jens K. Nørskov^ab and Felix Studt*^ab

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* Corresponding authors

^a SUNCAT Center for Interface Science & Catalysis, Department of Chemical Engineering, Stanford University, Stanford, CA 94305, USA
E-mail: studt@slac.stanford.edu

^b SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA

Abstract

During A–H (A = C, N, O) bond cleavage on O* or OH* pre-covered (111) surfaces, the oxygen species play the role of modifying the reaction energy by changing the species involved in the initial and final states of the reaction.

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Article information

DOI: https://doi.org/10.1039/C4CC08658A
Article type: Communication
Submitted: 05 Nov 2014
Accepted: 03 Jan 2015
First published: 05 Jan 2015

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Chem. Commun., 2015,51, 2621-2624

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On the role of the surface oxygen species during A–H (A = C, N, O) bond activation: a density functional theory study

J. S. Yoo, T. S. Khan, F. Abild-Pedersen, J. K. Nørskov and F. Studt, Chem. Commun., 2015, 51, 2621 DOI: 10.1039/C4CC08658A

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Chemical Communications

On the role of the surface oxygen species during A–H (A = C, N, O) bond activation: a density functional theory study†

Abstract

Supplementary files

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On the role of the surface oxygen species during A–H (A = C, N, O) bond activation: a density functional theory study

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