Computationally generated maps of surface structures and catalytic activities for alloy phase diagrams

Revealing the atomic ordering of binary intermetallics using in situ heating techniques at multilength scales

(2019) Yin Xiong et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Facile and Large‐Scale Fabrication of Sub‐3 nm PtNi Nanoparticles Supported on Porous Carbon Sheet: A Bifunctional Material for the Hydrogen Evolution Reaction and Hydrogenation

(2019) Jifan Li et al.   CHEMISTRY-A EUROPEAN JOURNAL

Pt‐Based Nanocrystal for Electrocatalytic Oxygen Reduction

(2019) Zipeng Zhao et al.   ADVANCED MATERIALS

Random Alloyed versus Intermetallic Nanoparticles: A Comparison of Electrocatalytic Performance

(2018) Jocelyn T. L. Gamler et al.   ADVANCED MATERIALS

Roles of Mo Surface Dopants in Enhancing the ORR Performance of Octahedral PtNi Nanoparticles

(2018) Qingying Jia et al.   NANO LETTERS

The Use of Cluster Expansions to Predict the Structures and Properties of Surfaces and Nanostructured Materials

(2018) Liang Cao et al.   Journal of Chemical Information and Modeling

Theoretical Insights into the Effects of Oxidation and Mo-Doping on the Structure and Stability of Pt–Ni Nanoparticles

(2016) Liang Cao et al.   NANO LETTERS

Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction

(2016) Siddharth Deshpande et al.   ACS Catalysis

Rational Design of Pt3Ni Surface Structures for the Oxygen Reduction Reaction

(2015) Liang Cao et al.   Journal of Physical Chemistry C

Microstructure and order in NiPt3

(2015) B. Schönfeld et al.   PHILOSOPHICAL MAGAZINE

High-performance transition metal-doped Pt3Ni octahedra for oxygen reduction reaction

(2015) X. Huang et al.   SCIENCE

Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

(2015) F. Calle-Vallejo et al.   SCIENCE

Surface faceting and elemental diffusion behaviour at atomic scale for alloy nanoparticles during in situ annealing

(2015) Miaofang Chi et al.   Nature Communications

Size dependence of the lattice parameters of carbon supported platinum nanoparticles: X-ray diffraction analysis and theoretical considerations

(2014) I. N. Leontyev et al.   RSC Advances

Platinum Alloys: A Selective Review of the Available Literature

(2013) Grigory Rakhtsaum  

Modification of the adsorption properties of O and OH on Pt–Ni bimetallic surfaces by subsurface alloying

(2012) Wenjie Xu et al.   ELECTROCHIMICA ACTA

Adsorbate interactions on surface lead to a flattened Sabatier volcano plot in reduction of oxygen

(2012) Liang Qi et al.   JOURNAL OF CATALYSIS

Mechanism for Oxygen Reduction Reaction on Pt3Ni Alloy Fuel Cell Cathode

(2012) Yao Sha et al.   Journal of Physical Chemistry C

Structurally ordered intermetallic platinum–cobalt core–shell nanoparticles with enhanced activity and stability as oxygen reduction electrocatalysts

(2012) Deli Wang et al.   NATURE MATERIALS

Ab initiodetermination of structure-property relationships in alloy nanoparticles

(2012) Tim Mueller   PHYSICAL REVIEW B

Facile Synthesis of PtNi Intermetallic Nanoparticles: Influence of Reducing Agent and Precursors on Electrocatalytic Activity

(2011) Brian M. Leonard et al.   CHEMISTRY OF MATERIALS

Theoretical Study of Electrochemical Processes on Pt–Ni Alloys

(2011) Ivana Matanović et al.   Journal of Physical Chemistry C

Predictive Structure–Reactivity Models for Rapid Screening of Pt-Based Multimetallic Electrocatalysts for the Oxygen Reduction Reaction

(2011) Hongliang Xin et al.   ACS Catalysis

Correlation Between Surface Chemistry and Electrocatalytic Properties of Monodisperse PtxNi1-x Nanoparticles

(2010) Chao Wang et al.   ADVANCED FUNCTIONAL MATERIALS

Direct borohydride oxidation: mechanism determination and design of alloy catalysts guided by density functional theory

(2010) Gholamreza Rostamikia et al.   Energy & Environmental Science

Thermodynamic assessments of the Ni–Pt and Al–Ni–Pt systems

(2009) Xiao-Gang Lu et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Regenerating Pt–3d–Pt model electrocatalysts through oxidation–reduction cycles monitored at atmospheric pressure

(2009) Carl A. Menning et al.   JOURNAL OF POWER SOURCES

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

(2009) J. Greeley et al.   Nature Chemistry

Lack of support for adaptive superstructureNiPt7: Experiment and first-principles calculations

(2009) B. Schönfeld et al.   PHYSICAL REVIEW B

Bayesian approach to cluster expansions

(2009) Tim Mueller et al.   PHYSICAL REVIEW B

The nature of the active site in heterogeneous metal catalysis

(2008) Jens K. Nørskov et al.   CHEMICAL SOCIETY REVIEWS

VESTA: a three-dimensional visualization system for electronic and structural analysis

(2008) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Thermodynamics and kinetics of oxygen-induced segregation of 3d metals in Pt–3d–Pt(111) and Pt–3d–Pt(100) bimetallic structures

(2008) Carl A. Menning et al.   JOURNAL OF CHEMICAL PHYSICS