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Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt-Ru Alloys.
J Phys Chem A ; 121(12): 2497-2502, 2017 Mar 30.
Artigo em Inglês | MEDLINE | ID: mdl-28267337
ABSTRACT
We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn-Sham density-functional theory (DFT) calculations. Extensive simulations of a testing set of PtRu alloy nanoclusters show that this SCC-DFTB scheme is capable of capturing cluster formation energies with high accuracy relative to DFT calculations. The new SCC-DFTB parametrization is employed within a genetic algorithm to search for global minima of PtRu clusters in the range of 13-81 atoms and the emergence of Ru-core/Pt-shell structures at intermediate alloy compositions, consistent with known results, is systematically demonstrated. Our new SCC-DFTB parametrization enables computationally inexpensive and accurate modeling of Pt-Ru clusters that are among the best-performing catalysts in numerous energy applications.

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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: J Phys Chem A Assunto da revista: Química Ano de publicação: 2017 Tipo de documento: Artigo País de afiliação: Estados Unidos