CO2_to_Methanol_on_In2O3

Dataset associated with the article: "Mechanism and microkinetics of methanol synthesis via CO2 hydrogenation on indium oxide". Authors: M.S. Frei, M. Capdevila-Cortada, R. García-Muelas, C. Mondelli, N. López, J.A. Stewart, D. Curulla Ferré, J. Pérez-Ramírez.

CC-BY-4.0

This dataset derived results are published in:

Manuscript title: Mechanism and microkinetics of methanol synthesis via CO2 hydrogenation on indium oxide.

Journal: J. Catal.

DOI: https://doi.org/10.1016/j.jcat.2018.03.014

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegCH₂O+H₂OGarcía Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1126.54574391; eV
thumbnail.jpegCH₂O+2OHGarcía Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1126.80480296; eV
thumbnail.jpegCHO₂+OHGarcía Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1119.91072234; eV
thumbnail.jpegCH₃OH+2OHGarcía Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1134.67450507; eV
thumbnail.jpegCO₂+H₂García Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1118.76390804; eV
thumbnail.jpegCH₂OGarcía Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1111.77110649; eV
thumbnail.jpegCHO₂+OH+H₂García Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1126.74463637; eV
thumbnail.jpegCH₃OHGarcía Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1118.78712454; eV
thumbnail.jpegCH₃O+OHGarcía Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1119.83279880; eV
thumbnail.jpegCH₂O+H₂García Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1118.75999625; eV
thumbnail.jpegCHOOH+H₂García Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1125.88437424; eV
thumbnail.jpegCOGarcía Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1103.16050614; eV
thumbnail.jpegHCHOOH+OHGarcía Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1126.77409389; eV
thumbnail.jpegCO+H₂OGarcía Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1118.01213435; eV
thumbnail.jpegCOOH+OHGarcía Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1119.36774456; eV
thumbnail.jpegCHOOHGarcía Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1118.87669604; eV
thumbnail.jpegCH₂O₂+2OHGarcía Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1126.81940319; eV
thumbnail.jpegCH₂O+H+3OHGarcía Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1133.15089484; eV
thumbnail.jpegCH₃O+3OHGarcía Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1134.66006559; eV
thumbnail.jpegHCHOHOHGarcía Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1125.84132645; eV
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