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Thermodynamic stability of Pd-Ru alloy nanoparticles: combination of density functional theory calculations, supervised learning, and Wang-Landau sampling

Physical chemistry chemical physics : PCCP, 2022-06, Vol.24 (25), p.15452-15461

2022

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Theoretical study of tetrahedral site occupation by hydrogen in Pd nanoparticles

The Journal of chemical physics, 2018-01, Vol.148 (3), p.034705-034705

2018

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Shape stability and electronic structure of Pt3M (M = Co or Ni) alloy nanoparticles

Computational materials science, 2022-02, Vol.203, p.111132, Article 111132

2022

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Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

Journal of physical chemistry. C, 2017-12, Vol.121 (49), p.27445-27452

2017

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Electronic Structure and Phase Stability of PdPt Nanoparticles

The journal of physical chemistry letters, 2016-03, Vol.7 (5), p.736-740

2016

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Theoretical design of a technetium-like alloy and its catalytic properties

Chemical science (Cambridge), 2019-06, Vol.1 (21), p.5461-5469

2019

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An Element-Based Generalized Coordination Number for Predicting the Oxygen Binding Energy on Pt3M (M = Co, Ni, or Cu) Alloy Nanoparticles

ACS omega, 2021-02, Vol.6 (4), p.3218-3226

2021

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Emergence of high ORR activity through controlling local density-of-states by alloying immiscible Au and Ir

Chemical science (Cambridge), 2019-01, Vol.10 (3), p.652-656

2019

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How oxides affect the stretching modes of carbon monoxide adsorbed on Ni catalyst?

Applied surface science, 2019-06, Vol.478, p.1074-1080

2019

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Electronic structure and phase stability of Pt3M (M = Co, Ni, and Cu) bimetallic nanoparticles

Computational materials science, 2020-11, Vol.184, p.109874, Article 109874

2020

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A CO Adsorption Site Change Induced by Copper Substitution in a Ruthenium Catalyst for Enhanced CO Oxidation Activity

Angewandte Chemie International Edition, 2019-02, Vol.58 (8), p.2230-2235

International ed. in English, 2019

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Multiyear microgrid data from a research building in Tsukuba, Japan

Scientific data, 2019-02, Vol.6 (1), p.190020, Article 190020

2019

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Importance of raw material features for the prediction of flux growth of Al2O3 crystals using machine learning

CrystEngComm, 2022-01, Vol.24 (17), p.3179-3188

2022

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Highly Stable and Active Solid‐Solution‐Alloy Three‐Way Catalyst by Utilizing Configurational‐Entropy Effect

Advanced materials (Weinheim), 2021-04, Vol.33 (16), p.e2005206-n/a

2021

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Theoretical study of support effect of Au catalyst for glucose oxidation of alkaline fuel cell anode

Applied surface science, 2015-01, Vol.324, p.76-81

2015

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Theoretical study on oxidation reaction mechanism on Au catalyst in direct alkaline fuel cell

Solid state ionics, 2014-09, Vol.262, p.328-331

2014

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Metal-Organic Framework as an Electrocatalyst for Ethanol Oxidation

Angewandte Chemie (International ed.), 2010-07, Vol.49 (31), p.5348-5351

2010

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Liquid exfoliation of five-coordinate layered titanate K2Ti2O5 single crystals in water

CrystEngComm, 2022-01, Vol.24 (28), p.5112-5119

2022

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Combined theoretical and experimental studies of CO oxidation on PdRu nanoalloys

Applied catalysis. A, General, 2018-11, Vol.568, p.176-182

2018

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A Computational Chemistry Study on Friction of h-MoS2. Part I. Mechanism of Single Sheet Lubrication

The journal of physical chemistry. B, 2009-12, Vol.113 (52), p.16526-16536

2009

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Sintering Simulation for Porous Material by Integrating Molecular Dynamics and Master Sintering Curve

Journal of physical chemistry. C, 2014-07, Vol.118 (29), p.15766-15772

2014

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Theoretical Approach to the Sulfidation of the BaTiO3(001) Surfaces and Its Effect on the H2 Oxidation Reaction and CH4 Sequential Dissociation

Journal of physical chemistry. C, 2018-01, Vol.122 (3), p.1437-1446

2018

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A Synthetic Pseudo-Rh: NOx Reduction Activity and Electronic Structure of Pd-Ru Solid-solution Alloy Nanoparticles

Scientific reports, 2016-06, Vol.6 (1), p.28265-28265, Article 28265

2016

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Rational Synthesis for a Noble Metal Carbide

Journal of the American Chemical Society, 2020-01, Vol.142 (3), p.1247-1253

2020

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A review of molecular-level mechanism of membrane degradation in the polymer electrolyte fuel cell

Membranes, 2012-07, Vol.2 (3), p.395-414

2012

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Thermodynamic stability of Pd-Ru alloy nanoparticles: combination of density functional theory calculations, supervised learning, and Wang-Landau sampling

Theoretical study of tetrahedral site occupation by hydrogen in Pd nanoparticles

Shape stability and electronic structure of Pt3M (M = Co or Ni) alloy nanoparticles

Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

Electronic Structure and Phase Stability of PdPt Nanoparticles

Theoretical design of a technetium-like alloy and its catalytic properties

An Element-Based Generalized Coordination Number for Predicting the Oxygen Binding Energy on Pt3M (M = Co, Ni, or Cu) Alloy Nanoparticles

Emergence of high ORR activity through controlling local density-of-states by alloying immiscible Au and Ir

How oxides affect the stretching modes of carbon monoxide adsorbed on Ni catalyst?

Electronic structure and phase stability of Pt3M (M = Co, Ni, and Cu) bimetallic nanoparticles

A CO Adsorption Site Change Induced by Copper Substitution in a Ruthenium Catalyst for Enhanced CO Oxidation Activity

Multiyear microgrid data from a research building in Tsukuba, Japan

Importance of raw material features for the prediction of flux growth of Al2O3 crystals using machine learning

Highly Stable and Active Solid‐Solution‐Alloy Three‐Way Catalyst by Utilizing Configurational‐Entropy Effect

Theoretical study of support effect of Au catalyst for glucose oxidation of alkaline fuel cell anode

Theoretical study on oxidation reaction mechanism on Au catalyst in direct alkaline fuel cell

Metal-Organic Framework as an Electrocatalyst for Ethanol Oxidation

Liquid exfoliation of five-coordinate layered titanate K2Ti2O5 single crystals in water

Combined theoretical and experimental studies of CO oxidation on PdRu nanoalloys

A Computational Chemistry Study on Friction of h-MoS2. Part I. Mechanism of Single Sheet Lubrication

Sintering Simulation for Porous Material by Integrating Molecular Dynamics and Master Sintering Curve

Theoretical Approach to the Sulfidation of the BaTiO3(001) Surfaces and Its Effect on the H2 Oxidation Reaction and CH4 Sequential Dissociation

A Synthetic Pseudo-Rh: NOx Reduction Activity and Electronic Structure of Pd-Ru Solid-solution Alloy Nanoparticles

Rational Synthesis for a Noble Metal Carbide

A review of molecular-level mechanism of membrane degradation in the polymer electrolyte fuel cell

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