First-principles-based embedded atom method for PdAu nanoparticles (original) (raw)

Spatial Distribution of Atoms in Gas-Covered Pd-X Nanoparticles (X=Ag, Cu, Ni, Pt

Mahesh Menon

International Journal of Modern Physics B, 2000

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Pd Single-Atom Sites on the Surface of PdAu Nanoparticles: A DFT-Based Topological Search for Suitable Compositions

Ilya Yudanov

Nanomaterials

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Pd Segregation on the Surface of Bimetallic PdAu Nanoparticles Induced by Low Coverage of Adsorbed CO

Valerii Bukhtiyarov

The Journal of Physical Chemistry C, 2018

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Atomic configurations of Pd atoms in PdAu(111) and PdAu(100) surface alloys: Ab initio density functional calculations

Nino Russo

Chemical Physics Letters, 2009

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On the Structure of Au/Pd Bimetallic Nanoparticles

Sergio Mejia-Rosales

Journal of Physical Chemistry C, 2006

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Chemisorption of CO and H on Pd, Pt and Au nanoclusters: a DFT approach

Giovanni Barcaro, Roy L Johnston, A. Fortunelli

The European Physical Journal D, 2009

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Thermodynamic properties of Au-Pd nanostructured surfaces studied by atomic scale modelling

Ivailo Atanasov

physica status solidi (c), 2010

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First Principle Studies of Au-Pd Nanoalloys

Roy L Johnston

hpc-europa.eu

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Directing reaction pathways via in situ control of active site geometries in PdAu single-atom alloy catalysts

Mengyao Ouyang

Nature Communications

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Using density functional calculations to elucidate atomic ordering of Pd-Rh nanoparticles at sizes relevant for catalytic applications

Konstantin Neyman

Chinese Journal of Catalysis, 2019

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Computational Modeling of Alloy Nanoparticle Stability

Zihao Yan

2018

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Understanding the catalytic activity of gold nanoparticles through multi-scale simulations

Britt Hvolbæk

Journal of Catalysis, 2011

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Chemisorbed atomic oxygen inducing Pd segregation in PdAu(111) alloy: Energetic and electronic DFT analysis

Laurent Delannoy

Chemical Physics Letters, 2011

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Lowest Energy States of Small Pd Clusters Using Density Functional Theory and Standard ab Initio Methods. A Route to Understanding Metallic Nanoprobes

Angelica Zacarias

The Journal of Physical Chemistry A, 1999

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Non-Equilibrium Properties of Au-Pd Nanoparticles

Ivailo Atanasov

Solid State Phenomena, 2011

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Study of 40-atom Pt-Au clusters using a combined empirical potential-density functional approach

Roy L Johnston

Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2011

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Atomistic simulations of the structures of Pd-Pt bimetallic nanoparticles and nanowires

Jaegab Lee

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Entropic Control of HD Exchange Rates over Dilute Pd-in-Au Alloy Nanoparticle Catalysts

Austin Taylor

ACS Catalysis, 2021

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Catalytic and kinetic investigation of the encapsulated random alloy (Pd n -Au 110-n ) nanoparticles

Reinout Meijboom

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Structural properties in single-component metallic nanoparticle: Insights from the simulation study

R. Essajai

Chemical Physics, 2019

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Dynamics of Pd Dopant Atoms inside Au Nanoclusters during Catalytic CO Oxidation

Irene Lopez

The Journal of Physical Chemistry C, 2020

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Hydrodechlorination catalysis of Pd-on-Au nanoparticles varies with particle size

Zhun Zhao

Journal of Catalysis, 2013

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DFT Studies of Palladium Model Catalysts: Structure and Size Effects

Alexander Genest, Ilya Yudanov

Journal of Cluster Science, 2011

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Geometric Parameter Effects on Ensemble Contributions to Catalysis: H 2 O 2 Formation from H 2 and O 2 on AuPd Alloys. A First Principles Study

Hyung Chul Ham

The Journal of Physical Chemistry C, 2010

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Molecular dynamics simulation of energetic aluminum/palladium core-shell nanoparticles

John Persic

Chemical Physics Letters, 2011

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TEM studies of stress relaxation in catalytic Au-Pd core-shell nanoparticles

David Fermín

Journal of Physics: Conference Series, 2012

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Direct atomic imaging and density functional theory study of the Au24Pd1 cluster catalyst

Roy L Johnston

Nanoscale, 2013

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Concerted Catalysis of Pd and Au on Alloy Nanoparticles for Efficient Heterogeneous Molecular Transformations

Tetsuya Shishido

Chemistry Letters

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Prediction of the structures of free and oxide-supported nanoparticles by means of atomistic approaches: the benchmark case of nickel clusters

Alessandro Fortunelli

Physical Chemistry Chemical Physics, 2010

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Evidence of Pd segregation and stabilization at edges of AuPd nano-clusters in the presence of CO: A combined DFT and DRIFTS study

Hazar Guesmi, Catherine Louis

Journal of Catalysis, 2013

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Extended embedded-atom method for platinum nanoparticles

Kyeongjae Cho

Surface Science, 2006

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Interaction of CO with PdAu(111) and PdAu(100) Bimetallic Surfaces: A Theoretical Cluster Model Study

Nino Russo

Journal of Physical Chemistry C, 2008

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Structure of pure metallic nanoclusters: Monte Carlo simulation and ab initio study

Iyad Hijazi

The European Physical Journal D, 2010

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