M-ZnZrOx

Dataset associated to: Low-nuclearity CuZnx ensembles on ZnZrOx catalyze methanol synthesis from CO₂

CC-BY-4.0

The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-288

This dataset derived results are published in:

Manuscript title: Low-nuclearity CuZn ensembles on ZnZrOx catalyze methanol synthesis from CO₂

Journal: Nat. Commun.

DOI: 10.1038/s41467-024-47447-6

PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg/References H₂OMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--14.21806173; eV
thumbnail.jpeg/Bulks ZnCuMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--5.01724480; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf10bMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1775.07273451; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf10cMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1774.86498208; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf10aMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1775.34525515; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf10dMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1774.90095533; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf11aMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1776.01505440; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf11bMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1776.01878091; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf11cMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1775.36813748; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf12aMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1774.71215254; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf12bMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1775.55206386; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf12cMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1775.53017625; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf13aMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1776.26112716; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf13bMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1775.37974795; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf13cMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1775.37994324; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf13dMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1774.08191283; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf14aMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1775.56282044; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf14bMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1774.41839716; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf14cMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1775.15252892; eV
thumbnail.jpeg/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf15aMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--1774.33286856; eV
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