Multi-scale simulation of surface segregation and oxygen reduction reaction on platinum alloy surface: Density functional theory, Monte Carlo simulation, and kinetic analysis
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- Type
- article
- Published
- 2013-09-25
- Cited by
- 0
- References
- 161
- Access
- Open access
- OpenAlex
- https://openalex.org/W42682957
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:92123528
Keywords
Proton exchange membrane fuel cell, Density functional theory, Kinetic Monte Carlo, Catalysis, Stoichiometry
References
- Surface Segregationphenomena
- Surface segregation in nanoparticles from first principles: The case of FePt
- Electrode Potential-Dependent Stages in OH ads Formation on the Pt3Cr Alloy (111) Surface
- Surface structures of cubo-octahedral Pt-Mo catalyst nanoparticles from Monte Carlo simulations.
- Just a Dream—or Future Reality?
- A study of electronic structures of Pt3M (M=Ti,V,Cr,Fe,Co,Ni) polycrystalline alloys with valence-band photoemission spectroscopy.
- Thermodynamics and kinetics of oxygen-induced segregation of 3d metals in Pt-3d-Pt(111) and Pt-3d-Pt(100) bimetallic structures.
- Improving electrocatalysts for O(2) reduction by fine-tuning the Pt-support interaction: Pt monolayer on the surfaces of a Pd(3)Fe(111) single-crystal alloy.
- Cleaning the Air and Improving Health with Hydrogen Fuel-Cell Vehicles
- Effect of Preparation Conditions of Pt Alloys on Their Electronic, Structural, and Electrocatalytic Activities for Oxygen Reduction-XRD, XAS, and Electrochemical Studies
- Projector augmented-wave method.
- Synthesis and electrocatalytic properties of cubic Mn-Pt nanocrystals (nanocubes).
- Electronic theory of surface segregation in binary transition metal alloys
- Bismuth embrittlement of copper is an atomic size effect
- Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces.
- Theory of surface segregation in transition-metal alloys
- Superlattice leed patterns observed from [111] and [100] oriented single crystals of TiPt3
- Inertia and driving force of chemical reactions
- The interplay of surface segregation and atomic order in alloys
- From ultrasoft pseudopotentials to the projector augmented-wave method
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