Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt–Ru Alloys

Shi, Hongbo; Koskinen, Pekka; Ramasubramaniam, Ashwin

doi:10.1021/acs.jpca.7b00701

Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt–Ru Alloys

Journal Article · Tue Mar 07 04:00:00 EST 2017 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.7b00701· OSTI ID:1480252

Shi, Hongbo ^[1]; Koskinen, Pekka ^[2]; ^[3]

Univ. of Massachusetts, Amherst, MA (United States). Department of Chemical Engineering
Univ. of Jyväskylä (Finland). Dept. of Physics
Univ. of Massachusetts, Amherst, MA (United States). Dept. of Mechanical and Industrial Engineering

In this paper, 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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0010610; AC02-05CH11231

OSTI ID:: 1480252

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 12 Vol. 121; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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