Ab initio study of CO2 hydrogenation mechanisms on inverse ZnO/Cu catalysts

Ab initio study of CO2 hydrogenation mechanisms on inverse ZnO/Cu catalysts 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 http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Catalysis Elsevier

Loading next page...
 
/lp/elsevier/ab-initio-study-of-co2-hydrogenation-mechanisms-on-inverse-zno-cu-FMewWrcf1f
Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier Inc.
ISSN
0021-9517
D.O.I.
10.1016/j.jcat.2018.01.035
Publisher site
See Article on Publisher Site

Abstract

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

Journal of CatalysisElsevier

Published: Apr 1, 2018

References

You’re reading a free preview. Subscribe to read the entire article.


DeepDyve is your
personal research library

It’s your single place to instantly
discover and read the research
that matters to you.

Enjoy affordable access to
over 18 million articles from more than
15,000 peer-reviewed journals.

All for just $49/month

Explore the DeepDyve Library

Search

Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly

Organize

Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.

Access

Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.

Your journals are on DeepDyve

Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.

All the latest content is available, no embargo periods.

See the journals in your area

DeepDyve

Freelancer

DeepDyve

Pro

Price

FREE

$49/month
$360/year

Save searches from
Google Scholar,
PubMed

Create lists to
organize your research

Export lists, citations

Read DeepDyve articles

Abstract access only

Unlimited access to over
18 million full-text articles

Print

20 pages / month

PDF Discount

20% off