A Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt-Ru Alloys
Shi, H., Koskinen, P., & Ramasubramaniam, A. (2017). A Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt-Ru Alloys. Journal of Physical Chemistry A, 121(12), 2497-2502. https://doi.org/10.1021/acs.jpca.7b00701
Published inJournal of Physical Chemistry A
© 2017 American Chemical Society. This is a final draft version of an article whose final and definitive form has been published by ACS. Published in this repository with the kind permission of the publisher.
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.
PublisherAmerican Chemical Society
NB.Addition/Correction to this article please see: Journal of Physical Chemistry A; DOI: 10.1021/acs.jpca.8b02894
Please see alsohttp://dx.doi.org/10.1021/acs.jpca.8b02894
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