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Dr. Yong-Hui Zhao, Jin-Xun Liu, Dr. Hai-Yan Su, Dr. Keju Sun and Prof. Dr. Wei-Xue Li A First-Principles Study of Carbon–Oxygen Bond Scission in Multiatomic Molecules on Flat and Stepped Metal Surfaces ChemCatChem 6

Version of Record online: 6 MAY 2014 | DOI: 10.1002/cctc.201301114

Thumbnail image of graphical abstract

Step to impress: Multiatomic molecules exhibit distinct carbon–oxygen scission activities from diatomic molecules regardless of the metals (Co, Rh, and Ir) considered: stepped surfaces have a higher barrier for CH3CHO dissociation than flat ones by 0.27 eV at most, in contrast with the much lower barriers for CO dissociation by 0.81–1.29 eV. Blue: Co, red: O, gray: C, white: H.

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