Journal of Catalysis 360 (2018) 168–174 Contents lists available at ScienceDirect Journal of Catalysis journal homepage: www.elsevier.com/locate/jcat Ab initio study of CO hydrogenation mechanisms on inverse ZnO/Cu catalysts a a a,c a,c a,c Thomas Reichenbach , Krishnakanta Mondal , Marc Jäger , Thomas Vent-Schmidt , Daniel Himmel , a,c d a,c a,b,⇑ a,b Valentin Dybbert , Albert Bruix , Ingo Krossing , Michael Walter , Michael Moseler Freiburger Materialforschungszentrum, Stefan-Meier-Str. 21, 79104 Freiburg, Germany Physikalisches Institut, Universität Freiburg, Herrmann-Herder-Str. 3, 79104 Freiburg, Germany Institut für Anorganische und Analytische Chemie, Universität Freiburg, Albertstr. 21, 79104 Freiburg, Germany Interdisciplinary Nanoscience Center (iNANO), Department of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C, Denmark ar ti c l e i nf o ab stra ct Article history: Methanol formation from CO and molecular hydrogen on ZnO/Cu catalysts is studied by gradient cor- Received 6 November 2017 rected density functional theory. The catalytically active region is modeled as a minimum size inverse Revised 19 January 2018 catalyst represented by Zn O (H) clusters of different size and a ZnO nano-ribbon on an extended Cu X Y Accepted 30 January 2018 (111) surface. These systems are chosen as a representative of thermodynamically stable catalyst
Journal of Catalysis – Elsevier
Published: Apr 1, 2018
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