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Single‐atom heterogeneous catalysts with well‐defined architectures are promising for deriving structure–performance relationships, but the challenge lies in finely tuning the structural and electronic properties of the metal. To tackle this point, a new approach based on the surface diffusion of gold atoms on different cavities of N‐doped carbon is presented. By controlling the activation temperature, the coordination neighbors (Cl, O, N) and the oxidation state of the metal can be tailored. Semi‐hydrogenation of various alkynes on the single‐atom gold catalysts displays substrate‐dependent catalytic responses; structure insensitive for alkynols with γ‐OH and unfunctionalized alkynes, and sensitive for alkynols with α‐OH. Density functional theory links the sensitivity for alkynols to the strong interaction between the substrate and specific gold‐cavity ensembles, mimicking a molecular recognition pattern that allows to identify the cavity site and to enhance the catalytic activity.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-79

This dataset derived results are published in:

Manuscript title: Design of Single Gold Atoms on Nitrogen‐Doped Carbon for Molecular Recognition in Alkyne Semi‐Hydrogenation

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/ange.201805820

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 115
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Aug-2018frequency1Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyFrequenciesDFT--79.46417325; eV
thumbnail.jpeg2-Aug-2018frequency2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyFrequenciesDFT--89.50710680; eV
thumbnail.jpeg2-Aug-2018frequency3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyFrequenciesDFT--22.94661466; eV
thumbnail.jpeg2-Aug-2018frequency4Fako, Edvinvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyFrequenciesDFT--6.76521098; eV
thumbnail.jpeg2-Aug-2018frequency5Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyFrequenciesDFT--79.29684725; eV
thumbnail.jpeg2-Aug-2018frequency6Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--2017.61473408; eV
thumbnail.jpeg2-Aug-2018frequency7Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--2001.05041363; eV
thumbnail.jpeg2-Aug-2018frequency8Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--2084.28473226; eV
thumbnail.jpeg2-Aug-2018frequency9Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--2074.37105278; eV
thumbnail.jpeg2-Aug-2018frequency10Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--2074.06255563; eV
thumbnail.jpeg2-Aug-2018frequency11Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--2003.33269628; eV
thumbnail.jpeg2-Aug-2018frequency12Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--2019.61512854; eV
thumbnail.jpeg2-Aug-2018frequency13Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--2086.51037156; eV
thumbnail.jpeg2-Aug-2018frequency14Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--2076.55312400; eV
thumbnail.jpeg2-Aug-2018frequency15Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--2076.32865537; eV
thumbnail.jpeg2-Aug-2018frequency16Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--2006.98294755; eV
thumbnail.jpeg2-Aug-2018frequency17Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--1990.71123454; eV
thumbnail.jpeg2-Aug-2018frequency18Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--2073.76540641; eV
thumbnail.jpeg2-Aug-2018frequency19Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--2063.69972344; eV
thumbnail.jpeg2-Aug-2018frequency20Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--2063.55461021; eV
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 115
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