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

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

Department of Chemical Engineering

Research output: Contribution to journal › Article › peer-review

59 Scopus citations

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.

Original language	English
Pages (from-to)	2621-2624
Number of pages	4
Journal	Chemical Communications
Volume	51
Issue number	13
DOIs	https://doi.org/10.1039/c4cc08658a
State	Published - 14 Feb 2015

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

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.",

author = "Yoo, \{Jong Suk\} and Khan, \{Tuhin S.\} and Frank Abild-Pedersen and N{\o}rskov, \{Jens K.\} and Felix Studt",

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T2 - A density functional theory study

AU - Yoo, Jong Suk

AU - Khan, Tuhin S.

AU - Abild-Pedersen, Frank

AU - Nørskov, Jens K.

AU - Studt, Felix

PY - 2015/2/14

Y1 - 2015/2/14

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/84922599674

U2 - 10.1039/c4cc08658a

DO - 10.1039/c4cc08658a

M3 - Article

AN - SCOPUS:84922599674

SN - 1359-7345

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JO - Chemical Communications

JF - Chemical Communications

IS - 13

ER -

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

Abstract

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