DFT Global Optimization of Gas-Phase Subnanometer Ru–Pt Clusters

Ilker Demiroglu; Kezi Yao; Heider A Hussein; Roy L. Johnston

doi:10.1021/acs.jpcc.6b11329

DFT Global Optimization of Gas-Phase Subnanometer Ru–Pt Clusters

Ilker Demiroglu, Kezi Yao, Heider A Hussein, Roy L. Johnston

Chemistry

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Abstract

The global optimization of subnanometer Ru−Pt binary nanoalloys in the size range 2−8 atoms is systematically investigated using the Birmingham Parallel Genetic Algorithm (BPGA). The effect of size and composition on the structures, stabilities and mixing properties of Ru−Pt nanoalloys are discussed. The results revealed that
the maximum mixing tendency is achieved for 40−50% Ru compositions. Global minimum structures show that the Ru atoms prefer to occupy central and core positions and maximize coordination number and the number of strong Ru−Ru bonds.

Original language	English
Pages (from-to)	10773-10780
Journal	Journal of Physical Chemistry C
Volume	121
Issue number	20
Early online date	22 Dec 2016
DOIs	https://doi.org/10.1021/acs.jpcc.6b11329
Publication status	Published - 25 May 2017

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10.1021/acs.jpcc.6b11329Licence: Creative Commons: Attribution (CC BY)

Demiroglu_et_al_DFT_Global_Optimization__Gas-Phase_Subnanometer_Journal_Physical_Chemistry_CFinal published version, 2.8 MBLicence: Creative Commons: Attribution (CC BY)

TOUCAN: Towards an Understanding of Catalysis on Nanialloys
Johnston, R. (Principal Investigator)
Engineering & Physical Science Research Council
1/09/12 → 31/05/18
Project: Research Councils

Cite this

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title = "DFT Global Optimization of Gas-Phase Subnanometer Ru–Pt Clusters",

abstract = "The global optimization of subnanometer Ru−Pt binary nanoalloys in the size range 2−8 atoms is systematically investigated using the Birmingham Parallel Genetic Algorithm (BPGA). The effect of size and composition on the structures, stabilities and mixing properties of Ru−Pt nanoalloys are discussed. The results revealed thatthe maximum mixing tendency is achieved for 40−50% Ru compositions. Global minimum structures show that the Ru atoms prefer to occupy central and core positions and maximize coordination number and the number of strong Ru−Ru bonds.",

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AU - Demiroglu, Ilker

AU - Yao, Kezi

AU - Hussein, Heider A

AU - Johnston, Roy L.

PY - 2017/5/25

Y1 - 2017/5/25

N2 - The global optimization of subnanometer Ru−Pt binary nanoalloys in the size range 2−8 atoms is systematically investigated using the Birmingham Parallel Genetic Algorithm (BPGA). The effect of size and composition on the structures, stabilities and mixing properties of Ru−Pt nanoalloys are discussed. The results revealed thatthe maximum mixing tendency is achieved for 40−50% Ru compositions. Global minimum structures show that the Ru atoms prefer to occupy central and core positions and maximize coordination number and the number of strong Ru−Ru bonds.

AB - The global optimization of subnanometer Ru−Pt binary nanoalloys in the size range 2−8 atoms is systematically investigated using the Birmingham Parallel Genetic Algorithm (BPGA). The effect of size and composition on the structures, stabilities and mixing properties of Ru−Pt nanoalloys are discussed. The results revealed thatthe maximum mixing tendency is achieved for 40−50% Ru compositions. Global minimum structures show that the Ru atoms prefer to occupy central and core positions and maximize coordination number and the number of strong Ru−Ru bonds.

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DO - 10.1021/acs.jpcc.6b11329

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VL - 121

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EP - 10780

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DFT Global Optimization of Gas-Phase Subnanometer Ru–Pt Clusters

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TOUCAN: Towards an Understanding of Catalysis on Nanialloys

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