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Title: Pd n Ag (4-n) and Pd n Pt (4-n) clusters on MgO (100): a density functional surface genetic algorithm investigation

Abstract

We employed the novel surface mode of the Birmingham Cluster Genetic Algorithm (S-BCGA) for the global optimisation of noble metal tetramers upon an MgO(100) substrate at the GGA-DFT level of theory. The effect of element identity and alloying in surface-bound neutral subnanometre clusters is determined by energetic comparison between all compositions of PdnAg(4-n) and PdnPt(4-n). And while the binding strengths to the surface increase in the order Pt > Pd > Ag, the excess energy profiles suggest a preference for mixed clusters for both cases. The binding of CO is also modelled, showing that the adsorption site can be predicted solely by electrophilicity. Comparison to CO binding on a single metal atom shows a reversal of the 5s-d activation process for clusters, weakening the cluster surface interaction on CO adsorption. Charge localisation determines homotop, CO binding and surface site preferences. Furthermore, the electronic behaviour, which is intermediate between molecular and metallic particles allows for tunable features in the subnanometre size range.

Authors:
 [1];  [2];  [3];  [4]
+ Show Author Affiliations
  1. Chalmers Univ. of Technology, Gothenburg (Sweden). Dept. of Applied Physics
  2. Justus Liebig Univ., Giessen (Germany). Inst. of Inorganic and Analytical Chemistry
  3. Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division and Nanoscience and Technology Division; Univ. of Chicago, IL (United States). Inst. of Molecular Engineering; Yale Univ., New Haven, CT (United States). Dept. of Chemical and Environmental Engineering
  4. Univ. of Birmingham (United Kingdom). School of Chemistry
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1357596
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Nanoscale
Additional Journal Information:
Journal Volume: 6; Journal Issue: 20; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING

Citation Formats

Heard, Christopher J., Heiles, Sven, Vajda, Stefan, and Johnston, Roy L. Pd n Ag (4-n) and Pd n Pt (4-n) clusters on MgO (100): a density functional surface genetic algorithm investigation. United States: N. p., 2014. Web. doi:10.1039/C4NR03363A.
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Heard, Christopher J., Heiles, Sven, Vajda, Stefan, & Johnston, Roy L. Pd n Ag (4-n) and Pd n Pt (4-n) clusters on MgO (100): a density functional surface genetic algorithm investigation. United States. https://doi.org/10.1039/C4NR03363A
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Heard, Christopher J., Heiles, Sven, Vajda, Stefan, and Johnston, Roy L. Thu . "Pd n Ag (4-n) and Pd n Pt (4-n) clusters on MgO (100): a density functional surface genetic algorithm investigation". United States. https://doi.org/10.1039/C4NR03363A. https://www.osti.gov/servlets/purl/1357596.
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@article{osti_1357596,
title = {Pd n Ag (4-n) and Pd n Pt (4-n) clusters on MgO (100): a density functional surface genetic algorithm investigation},
author = {Heard, Christopher J. and Heiles, Sven and Vajda, Stefan and Johnston, Roy L.},
abstractNote = {We employed the novel surface mode of the Birmingham Cluster Genetic Algorithm (S-BCGA) for the global optimisation of noble metal tetramers upon an MgO(100) substrate at the GGA-DFT level of theory. The effect of element identity and alloying in surface-bound neutral subnanometre clusters is determined by energetic comparison between all compositions of PdnAg(4-n) and PdnPt(4-n). And while the binding strengths to the surface increase in the order Pt > Pd > Ag, the excess energy profiles suggest a preference for mixed clusters for both cases. The binding of CO is also modelled, showing that the adsorption site can be predicted solely by electrophilicity. Comparison to CO binding on a single metal atom shows a reversal of the 5s-d activation process for clusters, weakening the cluster surface interaction on CO adsorption. Charge localisation determines homotop, CO binding and surface site preferences. Furthermore, the electronic behaviour, which is intermediate between molecular and metallic particles allows for tunable features in the subnanometre size range.},
doi = {10.1039/C4NR03363A},
journal = {Nanoscale},
number = 20,
volume = 6,
place = {United States},
year = {Thu Aug 07 00:00:00 EDT 2014},
month = {Thu Aug 07 00:00:00 EDT 2014}
}
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https://doi.org/10.1039/C4NR03363A
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