Hydrogenation of nitroaromatics to aniline on Pt(111), Pt3Pb(111), and Pt(111)-HHDMA

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This dataset derived results are published in:

Manuscript title: Structure and Reactivity of Supported Hybrid Platinum Nanoparticles for the Flow Hydrogenation of Functionalized Nitroaromatics

Journal: ACS Catal.

DOI: 10.1021/acscatal.5b00885

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegAdsorption_of_ClC6H4NO2_on_Pt(111)Almora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---534.52984167; eV
thumbnail.jpegAdsorption_of_ClC6H4NO2_on_c-PtAlmora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---1725.31315030; eV
thumbnail.jpegAdsorption_of_ClC6H4NO2_on_LindlarAlmora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---530.38511769; eV
thumbnail.jpegAdsorption_of_ClC6H4NH2_on_c-PtAlmora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---1724.16014645; eV
thumbnail.jpegAdsorption_of_ClC6H4NH2_on_Pt(111)Almora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---532.51116317; eV
thumbnail.jpegAdsorption_of_ClC6H4NH2_on_LindlarAlmora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---527.62904970; eV
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