Catalysis of Core-shell Nanoparticle M@Pt (M = Co and Ni) for Oxygen Reduction Reaction and its Electronic Structure in Comparison to Pt Nanoparticle

Theory-Guided Machine Learning Finds Geometric Structure-Property Relationships for Chemisorption on Subsurface Alloys

(2020) Jacques A. Esterhuizen et al.   Chem

sp3 C−H Borylation Catalyzed by Iridium(III) Triboryl Complex: Comprehensive Theoretical Study of Reactivity, Regioselectivity, and Prediction of Excellent Ligand

(2019) Rong-Lin Zhong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reaction Behavior of the NO Molecule on the Surface of an Mn Particle (M = Ru, Rh, Pd, and Ag; n = 13 and 55): Theoretical Study of Its Dependence on Transition-Metal Element

(2019) Nozomi Takagi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Review on Recent Progress in the Aspect of Stability of Oxygen Reduction Electrocatalysts for Proton‐Exchange Membrane Fuel Cell: Quantum Mechanics and Experimental Approaches

(2019) Jong Min Lee et al.   Energy Technology

Insights into thermal annealing of highly-active PtCu3/C Oxygen Reduction Reaction electrocatalyst: An in-situ heating transmission Electron microscopy study

(2019) Matija Gatalo et al.   Nano Energy

Surface and Interface Control in Nanoparticle Catalysis

(2019) Chenlu Xie et al.   CHEMICAL REVIEWS

Implicit self-consistent electrolyte model in plane-wave density-functional theory

(2019) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative Investigation on the Activity Degradation Mechanism of Pt/C and PtCo/C Electrocatalysts in PEMFCs during the Accelerate Degradation Process Characterized by an in Situ X-ray Absorption Fine Structure

(2019) FangLing Jiang et al.   ACS Catalysis

Principles and Methods for the Rational Design of Core–Shell Nanoparticle Catalysts with Ultralow Noble Metal Loadings

(2018) Sean T. Hunt et al.   ACCOUNTS OF CHEMICAL RESEARCH

Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction

(2018) Ambarish Kulkarni et al.   CHEMICAL REVIEWS

DFT study of high performance Pt 3 Sn alloy catalyst in oxygen reduction reaction

(2018) Xiujun Wang et al.   COMPUTATIONAL MATERIALS SCIENCE

Phase conversion of Pt 3 Ni 2 /C from disordered alloy to ordered intermetallic with strained lattice for oxygen reduction reaction

(2018) Lingxuan Chen et al.   ELECTROCHIMICA ACTA

Theoretical Insight into Core–Shell Preference for Bimetallic Pt-M (M = Ru, Rh, Os, and Ir) Cluster and Its Electronic Structure

(2018) Jing Lu et al.   Journal of Physical Chemistry C

High oxygen reduction activity of TM 13 @Pt 134 and TM 12 N@Pt 134 (TM=Ti, V, Mn, Fe, Co, Ni, and Cu) core-shell electrocatalysts studied by first-principles theory

(2018) Xiujun Wang et al.   MATERIALS CHEMISTRY AND PHYSICS

Activity and Stability of Pt/C and Pt-Cu/C Electrocatalysts

(2018) V. E. Guterman et al.   Electrocatalysis

Optimized Pt-Based Catalysts for Oxygen Reduction Reaction in Alkaline Solution: A First Principle Study

(2018) Shizhong Liu et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Pt3 clusters-decorated Co@Pd and Ni@Pd model core–shell catalyst design for the oxygen reduction reaction: a DFT study

(2018) Yu Zhuang et al.   Journal of Materials Chemistry A

Ultralow-loading platinum-cobalt fuel cell catalysts derived from imidazolate frameworks

(2018) Lina Chong et al.   SCIENCE

Density Functional Theory Analysis of Elementary Reactions in NOx Reduction on Rh Surfaces and Rh Clusters

(2017) Fumiko Deushi et al.   Journal of Physical Chemistry C

Core–Shell versus Other Structures in Binary Cu38–nMn Nanoclusters (M = Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au; n = 1, 2, and 6): Theoretical Insight into Determining Factors

(2017) Nozomi Takagi et al.   Journal of Physical Chemistry C

pH-Induced versus Oxygen-Induced Surface Enrichment and Segregation Effects in Pt–Ni Alloy Nanoparticle Fuel Cell Catalysts

(2017) Stefan Rudi et al.   ACS Catalysis

Eutectic-directed self-templating synthesis of PtNi nanoporous nanowires with superior electrocatalytic performance towards the oxygen reduction reaction: experiment and DFT calculation

(2017) Ying Wang et al.   Journal of Materials Chemistry A

Free Electrons to Molecular Bonds and Back: Closing the Energetic Oxygen Reduction (ORR)–Oxygen Evolution (OER) Cycle Using Core–Shell Nanoelectrocatalysts

(2016) Peter Strasser   ACCOUNTS OF CHEMICAL RESEARCH

Recent Advances in Electrocatalysts for Oxygen Reduction Reaction

(2016) Minhua Shao et al.   CHEMICAL REVIEWS

Platinum–Iron–Nickel Trimetallic Catalyst with Superlattice Structure for Enhanced Oxygen Reduction Activity and Durability

(2016) Hidenori Kuroki et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

In Situ X-ray Absorption Fine Structure Analysis of PtCo, PtCu, and PtNi Alloy Electrocatalysts: The Correlation of Enhanced Oxygen Reduction Reaction Activity and Structure

(2016) Takahiro Kaito et al.   Journal of Physical Chemistry C

Structural and Electronic Transformations of Pt/C, Pd@Pt(1 ML)/C and Pd@Pt(2 ML)/C Cathode Catalysts in Polymer Electrolyte Fuel Cells during Potential-step Operating Processes Characterized by In-situ Time-resolved XAFS

(2016) Shin-ichi Nagamatsu et al.   SURFACE SCIENCE

“Get in Touch and Keep in Contact”: Interface Effect on the Oxygen Reduction Reaction (ORR) Activity for Supported PtNi Nanoparticles

(2016) Gian Giacomo Asara et al.   ACS Catalysis

SAD–GLAD Pt–Ni@Ni Nanorods as Highly Active Oxygen Reduction Reaction Electrocatalysts

(2016) Nancy N. Kariuki et al.   ACS Catalysis

Preparation of hollow PtCu nanoparticles as high-performance electrocatalysts for oxygen reduction reaction in the absence of a surfactant

(2016) Longsheng Cao et al.   RSC Advances

DFT calculation of oxygen adsorption on a core-single shell ZnNb catalyst

(2016) Tetsunori Morishita et al.   RSC Advances

Pt3Ti (Ti19@Pt60)-Based Cuboctahedral Core–Shell Nanocluster Favors a Direct over Indirect Oxygen Reduction Reaction

(2016) Arup Mahata et al.   ACS Energy Letters

Record activity and stability of dealloyed bimetallic catalysts for proton exchange membrane fuel cells

(2015) Binghong Han et al.   Energy & Environmental Science

Insight into the relationship between structure and magnetic properties in icosahedral Fe n Pt 55−n ( n = 0–55) nanoparticles: DFT approach

(2015) Minghua Zhang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

O2 Dissociation on M@Pt Core–Shell Particles for 3d, 4d, and 5d Transition Metals

(2015) Paul C. Jennings et al.   Journal of Physical Chemistry C

Electrochemical Barriers Made Simple

(2015) Karen Chan et al.   Journal of Physical Chemistry Letters

Atomic Structure of Pt3Ni Nanoframe Electrocatalysts by in Situ X-ray Absorption Spectroscopy

(2015) Nigel Becknell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-principles calculations of the dissolution and coalescence properties of Pt nanoparticle ORR catalysts: The effect of nanoparticle shape

(2015) Mary Clare Sison Escaño   Nano Research

Conversion of PtNi alloy from disordered to ordered for enhanced activity and durability in methanol-tolerant oxygen reduction reactions

(2015) Liangliang Zou et al.   Nano Research

First-principles computational study of highly stable and active ternary PtCuNi nanocatalyst for oxygen reduction reaction

(2015) Seung Hyo Noh et al.   Nano Research

Catalytic activity for oxygen reduction reaction on platinum-based core–shell nanoparticles: all-electron density functional theory

(2015) Jungho Shin et al.   Nanoscale

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

(2015) X. Huang et al.   SCIENCE

The atomistic origin of the extraordinary oxygen reduction activity of Pt3Ni7 fuel cell catalysts

(2015) Alessandro Fortunelli et al.   Chemical Science

DFT Study of Oxygen Reduction Reaction on Os/Pt Core–Shell Catalysts Validated by Electrochemical Experiment

(2015) Ho-Cheng Tsai et al.   ACS Catalysis

Enhancing the Oxygen Reduction Reaction Performance by Modifying the Surface of Platinum Nanoparticles

(2015) Longsheng Cao et al.   ChemElectroChem

Effect of surface hydroxyl coverage on platinum nanoparticles in the oxygen reduction reaction: All-electron density functional theory analysis

(2014) Jungho Shin et al.   CHEMICAL PHYSICS LETTERS

σ-Bond Activation of Small Molecules and Reactions Catalyzed by Transition-Metal Complexes: Theoretical Understanding of Electronic Processes

(2014) Wei Guan et al.   INORGANIC CHEMISTRY

Adsorbed oxygen-induced cluster reconstruction on core–shell Ni@Pt and Pt clusters

(2014) Ferensa Oemry et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Tuning the catalytic activity of Au–Pd nanoalloys in CO oxidation via composition

(2014) Daojian Cheng et al.   JOURNAL OF CATALYSIS

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Theory Study of Pt3M Alloy Surface Segregation with Adsorbed O/OH and Pt3Os as Catalysts for Oxygen Reduction Reaction

(2014) Ho-Cheng Tsai et al.   Journal of Physical Chemistry C

K-Edge X-ray Absorption Fine Structure Analysis of Pt/Au Core–Shell Electrocatalyst: Evidence for Short Pt–Pt Distance

(2014) Takahiro Kaito et al.   Journal of Physical Chemistry C

Enhancing oxygen reduction reaction activity of Pt-shelled catalysts via subsurface alloying

(2014) Daojian Cheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DFT Prediction of Oxygen Reduction Reaction on Palladium–Copper Alloy Surfaces

(2014) Yao Sha et al.   ACS Catalysis

Morphology and composition controlled platinum–cobalt alloy nanowires prepared by electrospinning as oxygen reduction catalyst

(2014) Drew C. Higgins et al.   Nano Energy

Platinum-Based Oxygen Reduction Electrocatalysts

(2013) Jianbo Wu et al.   ACCOUNTS OF CHEMICAL RESEARCH

Design of Pt-Shell Nanoparticles with Alloy Cores for the Oxygen Reduction Reaction

(2013) Liang Zhang et al.   ACS Nano

Synthesis and Characterization of 9 nm Pt–Ni Octahedra with a Record High Activity of 3.3 A/mgPt for the Oxygen Reduction Reaction

(2013) Sang-Il Choi et al.   NANO LETTERS

A DFT study of oxygen dissociation on platinum based nanoparticles

(2013) Paul C. Jennings et al.   Nanoscale

Mechanism for Oxygen Reduction Reaction on Pt3Ni Alloy Fuel Cell Cathode

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

Tailoring of Pd–Pt bimetallic clusters with high stability for oxygen reduction reaction

(2012) Daojian Cheng et al.   Nanoscale

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

(2012) Deli Wang et al.   NATURE MATERIALS

CO oxidation on Pt nanoclusters, size and coverage effects: a density functional theory study

(2012) Sergey Dobrin   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?

(2011) Ulf Ryde et al.   DALTON TRANSACTIONS

Communications: Exceptions to the d-band model of chemisorption on metal surfaces: The dominant role of repulsion between adsorbate states and metal d-states

(2010) Hongliang Xin et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Synthesis and Oxygen Reduction Activity of Shape-Controlled Pt3Ni Nanopolyhedra

(2010) Jun Zhang et al.   NANO LETTERS

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

(2009) J. Greeley et al.   Nature Chemistry

How to Stabilize η3-Silapropargyl/Alkynylsilyl Complex of [CpL2M]+(L= CO, PMe3, or PF3and M = W or Mo): Theoretical Prediction

(2008) Mausumi Ray et al.   ORGANOMETALLICS