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

Heard, Christopher J.; Heiles, Sven; Vajda, Stefan; Johnston, Roy L.

doi:10.1039/C4NR03363A

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

Journal Article · Thu Aug 07 00:00:00 EDT 2014 · Nanoscale

DOI:https://doi.org/10.1039/C4NR03363A· OSTI ID:1357596

Heard, Christopher J. ^[1]; Heiles, Sven ^[2]; Vajda, Stefan ^[3]; Johnston, Roy L. ^[4]

Chalmers Univ. of Technology, Gothenburg (Sweden). Dept. of Applied Physics
Justus Liebig Univ., Giessen (Germany). Inst. of Inorganic and Analytical Chemistry
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
Univ. of Birmingham (United Kingdom). School of Chemistry

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 Pd_nAg_(4-n) and Pd_nPt_(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.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1357596

Journal Information:: Nanoscale, Journal Name: Nanoscale Journal Issue: 20 Vol. 6; ISSN NANOHL; ISSN 2040-3364

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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