Advances in Nanoparticles

Volume 2, Issue 4 (November 2013)

ISSN Print: 2169-0510   ISSN Online: 2169-0529

Google-based Impact Factor: 2.25  Citations  

Molecular Dynamics of Free and Graphite-Supported Pt-Pd Nanoparticles

HTML  XML Download Download as PDF (Size: 1403KB)  PP. 323-328  
DOI: 10.4236/anp.2013.24044    5,142 Downloads   8,841 Views  Citations

ABSTRACT

The thermal characteristics of bimetallic Pt-Pd nanoparticles, both free and graphite-supported, were investigated through molecular dynamics simulations using quantum Sutton-Chen many-body potentials for the metal-metal interactions. The graphite substrate was represented as layers of fixed carbons sites and modeled with the Lennard-Jones potential model. The melting temperatures for bimetallic nanoparticles were estimated based on variations in thermodynamic properties such as potential energy and heat capacity. Melting temperatures of the nanoparticles were found to be considerably lower than those of bulk Pt and Pd. The Pt-Pd clusters exhibited a two-stage melting, where surface melting of the external atoms is followed by homogeneous melting of the internal atoms. The melting transition temperature was found to increase when the particle is on the graphite support, with an increase at least 180 K higher than that of the same-sized free nanoparticle. The results of the density distributions perpendicular to the surface indicate that the Pd atoms have a tendency to remain at the surface, and the Pd atoms wet the graphite surface more than the Pt atoms, while root mean squares suggest that surface melting starts from the cluster surface, and surface melting was seen in both free and graphite-supported nanoparticles. Structural changes accompanying the thermal evolution were studied by the bond-orientational order parameter method.

Share and Cite:

Fernández-Navarro, C. and Mejía-Rosales, S. (2013) Molecular Dynamics of Free and Graphite-Supported Pt-Pd Nanoparticles. Advances in Nanoparticles, 2, 323-328. doi: 10.4236/anp.2013.24044.

Cited by

[1] Dynamics and thermodynamics of core/shell formation of icosahedral Ni m Ag n bimetallic nanostructures
2021
[2] Z-AXIS deformation method to investigate the influence of system size, structure phase transition on mechanical properties of bulk nickel
2020
[3] Understanding the heterogeneous kinetics of Al nanoparticles by simulations method
2020
[4] The Crystallization Process Research of Al Metal by Molecular Dynamics Methods
2020
[5] A molecular dynamics study on the thermal properties of carbon-based gold nanoparticles
2020
[6] Molecular dynamics factors affecting on the structure, phase transition of Al bulk
2019
[7] Atomic Surface Segregation and Structural Characterization of PdPt Bimetallic Nanoparticles
Materials, 2018
[8] Simulation of Metal Clusters and Nanostructures
Metal Nanoparticles and Clusters, 2018
[9] Melting of graphene supported Pd-Pt core-shell nanoparticles: A molecular dynamics study
Computational Materials Science, 2018
[10] Melting Properties and Structural Evolution of (Agx-Pd1 x) 256 Bimetallic Nanoclusters Supported on SWCNT: A Molecular Dynamics Simulation
Journal of Molecular Liquids, 2017
[11] Investigation of structural, thermal, and dynamical properties of Pd–Au–Pt ternary metal nanoparticles confined in carbon nanotubes based on MD simulation
The Journal of Physical Chemistry C, 2017
[12] Melting Properties and Structural Evolution of (Ag x-Pd 1 x) 256 Bimetallic Nanoclusters Supported on SWCNT: A Molecular Dynamics Simulation
Journal of Molecular Liquids, 2017
[13] Investigation of Structural, Thermal, and Dynamical Properties of Pd-Au-Pt Ternary Metal Nanoparticles Confined in Carbon Nanotubes Based on MD Simulation
The Journal of Physical Chemistry C, 2017
[14] Molecular dynamics study of microscopic structures, phase transitions and dynamic crystallization in Ni nanoparticles
RSC Advances, 2017
[15] Core/shell formation and surface segregation of multi shell icosahedral silver-palladium bimetallic nanostructures: A dynamic and thermodynamic study
Materials Chemistry and Physics, 2016
[16] Phase transitions and kinetic properties of gold nanoparticles confined between two-layer graphene nanosheets
Journal of Physics and Chemistry of Solids, 2016
[17] The study of dynamics and phase transitions of small Ag/Pd motifs using molecular dynamics and histogram methods
Computational and Theoretical Chemistry, 2015
[18] Island Formation on Pt/Pd (557) Surface Alloys in the Presence of Adsorbed CO: A Molecular Dynamics Study
The Journal of Physical Chemistry C, 2015

Copyright © 2024 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.