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
Year of publication: 
Chemical Communications

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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