PdnAg(4−n) and PdnPt(4−n) clusters on MgO (100): a density functional surface genetic algorithm investigation-Reference-Cited by-同舟云学术

PdnAg(4−n) and PdnPt(4−n) clusters on MgO (100): a density functional surface genetic algorithm investigation

Published:2014 Issue:20 Volume:6 Page:11777-11788
ISSN:2040-3364
Container-title:Nanoscale
language:en
Short-container-title:Nanoscale

Author:

Heard Christopher J.¹²³,Heiles Sven⁴⁵⁶,Vajda Stefan⁷⁸⁹¹⁰⁸,Johnston Roy L.¹¹¹²¹³

Affiliation:

1. Department of Applied Physics

2. Chalmers University of Technology

3. SE 412-96 Gothenburg, Sweden

4. Institute of Inorganic and Analytical Chemistry

5. Justus Liebig University

6. D-35392 Giessen, Germany

7. Materials Science Division

8. Argonne National Laboratory

9. Argonne, USA

10. Nanoscience and Technology Division

11. School of Chemistry

12. University of Birmingham

13. Birmingham, UK

Abstract

Global optimisation of catalytically relevant noble metal mono and bimetallic clusters is performed directly on an MgO substrate with DFT. Charge is distributed locally upon the cluster, providing a means to atomically control binding and reaction sites, as found for CO molecules on Pd/Ag/Pt.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science

Link

http://pubs.rsc.org/en/content/articlepdf/2014/NR/C4NR03363A

Reference92 articles.

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3. Adsorption of Pd atoms and Pd4 clusters on the MgO(001) surface: a density functional study

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5. Structures of mixed gold-silver cluster cations (AgmAun+,m+n<6): Ion mobility measurements and density-functional calculations

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