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.
Highlights
Subnanometer noble metal clusters are of great importance due to their extraordinary structural and electronic properties, which are intermediate between atomic and nanoparticular systems.[1]
Platinum is the key component in catalysts for low temperature methanol electro-oxidation, which is of great interest for direct methanol fuel cells.[6]
Various bimetallic alloys have been tested for their catalytic properties, including Pt−Ni,[8] Pt−Co,[9] and Pt−Ru.[10−12] Among all these electrode materials, Pt−Ru catalysts have showed promising catalytic activities toward fuel cell applications[13,14] and higher CO tolerance.[15]
Summary
Subnanometer noble metal clusters are of great importance due to their extraordinary structural and electronic properties, which are intermediate between atomic and nanoparticular systems.[1]. Platinum is the key component in catalysts for low temperature methanol electro-oxidation, which is of great interest for direct methanol fuel cells.[6] pure platinum catalysts suffer from two main drawbacks: high cost and COpoisoning.[7] Addition of another metal has been investigated, either to reduce the usage of comparatively expensive platinum or to improve CO tolerance. Various bimetallic alloys have been tested for their catalytic properties, including Pt−Ni,[8] Pt−Co,[9] and Pt−Ru.[10−12] Among all these electrode materials, Pt−Ru catalysts have showed promising catalytic activities toward fuel cell applications[13,14] and higher CO tolerance.[15]
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