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Performance and degradation of Proton Exchange Membrane Fuel Cells: State of the art in modeling from atomistic to system scale

Journal of power sources, 2016-02, Vol.304, p.207-233

2016

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Cu segregation in Au-Cu nanoparticles exposed to hydrogen atmospheric pressure: how is fcc symmetry maintained?

Faraday discussions, 2023-01, Vol.242, p.375-388

2023

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Catalytic activation of a non-noble intermetallic surface through nanostructuration under hydrogenation conditions revealed by atomistic thermodynamics

Journal of materials chemistry. A, Materials for energy and sustainability, 2020-04, Vol.8 (15), p.7422-7431

2020

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Preferential CO oxidation in a large excess of hydrogen on Pt₃Sn surfaces

Journal of catalysis, 2011-03, Vol.278 (2), p.239-245

2011

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Highly selective hydrogenation of butadiene on Pt/Sn alloy elucidated by first-principles calculations

Journal of catalysis, 2010-09, Vol.275 (1), p.129-139

2010

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Low-energy electron transport in gold: mesoscopic potential calculation and its impact on electron emission yields

European physical journal plus, 2021-03, Vol.136 (3), p.345, Article 345

2021

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Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

Science (American Association for the Advancement of Science), 2015-10, Vol.350 (6257), p.185-189

2015

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Adsorption of α,β-Unsaturated Aldehydes on Pt(111) and Pt−Sn Alloys: II. Crotonaldehyde

Journal of physical chemistry. C, 2009-08, Vol.113 (31), p.13947-13967

2009

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The adsorption of CO on Au(1 1 1) at elevated pressures studied by STM, RAIRS and DFT calculations

Surface science, 2004-09, Vol.566 (2), p.995-1000

2004

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Adsorption and Vibrations of α,β-Unsaturated Aldehydes on Pt(111) and Pt−Sn Alloy (111) Surfaces. 3. Adsorption Energy vs Adsorption Strength

Journal of physical chemistry. C, 2010-01, Vol.114 (2), p.1073-1084

2010

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Dependence of stretching frequency on surface coverage and adsorbate–adsorbate interactions: a density-functional theory approach of CO on Pd (111)

Surface science, 1999-04, Vol.425 (1), p.68-80

1999

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Molecular and dissociative chemisorption of NO on palladium and rhodium (100) and (111) surfaces: A density-functional periodic study

The Journal of chemical physics, 1998-04, Vol.108 (15), p.6447-6457

1998

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First-Principles Study of CO Adsorption and Vibration on Au Surfaces

The journal of physical chemistry. B, 2005-05, Vol.109 (19), p.9596-9603

2005

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Coverage Dependent Adsorption of Acrolein on Pt(111) from a Combination of First Principle Theory and HREELS Study

The journal of physical chemistry. B, 2004-07, Vol.108 (26), p.9085-9093

2004

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Vibrational frequency and chemisorption site: a DFT-periodic study of NO on Pd (111) and Rh (111) surfaces

Chemical physics letters, 1998-07, Vol.291 (1), p.15-23

1998

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Catalytic consequences of ultrafine Pt clusters supported on SrTiO3 for photocatalytic overall water splitting

Journal of catalysis, 2019-08, Vol.376, p.180-190

2019

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Adsorption and Vibrations of α,β-Unsaturated Aldehydes on Pure Pt and Pt−Sn Alloy (111) Surfaces I. Prenal

Journal of physical chemistry. C, 2008-03, Vol.112 (10), p.3701-3718

2008

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Adsorption thermodynamics of acrolein on Pt (1 1 1) in realistic temperature and pressure from first-principle calculations

Chemical physics letters, 2005-04, Vol.405 (4), p.434-439

2005

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Breaking the NO bond on Rh, Pd, and Pd3Mn alloy (100) surfaces: A quantum chemical comparison of reaction paths

The Journal of chemical physics, 2001-11, Vol.115 (17), p.8101-8111

2001

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Mechanistic and spectroscopic identification of initial reaction intermediates for prenal decomposition on a platinum model catalyst

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (13), p.6000-6009

2011

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Theoretical Evidence of PtSn Alloy Efficiency for CO Oxidation

Journal of the American Chemical Society, 2006-07, Vol.128 (28), p.9129-9136

2006

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Catalytic Hydrogenation of Unsaturated Aldehydes on Pt(111): Understanding the Selectivity from First-Principles Calculations

Angewandte Chemie International Edition, 2005-08, Vol.44 (33), p.5279-5282

2005

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Chemo−Regioselectivity in Heterogeneous Catalysis: Competitive Routes for CO and CC Hydrogenations from a Theoretical Approach

Journal of the American Chemical Society, 2006-02, Vol.128 (4), p.1316-1323

2006

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Chemisorption of Trichloroethene on the PdCu Alloy (110) Surface: A Periodical Density Functional Study

Langmuir, 2002-04, Vol.18 (7), p.2625-2635

2002

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Alloying Effects on N−O Stretching Frequency: A Density Functional Theory Study of the Adsorption of NO on Pd3Mn (100) and (111) Surfaces

The journal of physical chemistry. B, 2001-04, Vol.105 (15), p.3027-3033

2001

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Performance and degradation of Proton Exchange Membrane Fuel Cells: State of the art in modeling from atomistic to system scale

Cu segregation in Au-Cu nanoparticles exposed to hydrogen atmospheric pressure: how is fcc symmetry maintained?

Catalytic activation of a non-noble intermetallic surface through nanostructuration under hydrogenation conditions revealed by atomistic thermodynamics

Preferential CO oxidation in a large excess of hydrogen on Pt₃Sn surfaces

Highly selective hydrogenation of butadiene on Pt/Sn alloy elucidated by first-principles calculations

Low-energy electron transport in gold: mesoscopic potential calculation and its impact on electron emission yields

Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

Adsorption of α,β-Unsaturated Aldehydes on Pt(111) and Pt−Sn Alloys: II. Crotonaldehyde

The adsorption of CO on Au(1 1 1) at elevated pressures studied by STM, RAIRS and DFT calculations

Adsorption and Vibrations of α,β-Unsaturated Aldehydes on Pt(111) and Pt−Sn Alloy (111) Surfaces. 3. Adsorption Energy vs Adsorption Strength

Dependence of stretching frequency on surface coverage and adsorbate–adsorbate interactions: a density-functional theory approach of CO on Pd (111)

Molecular and dissociative chemisorption of NO on palladium and rhodium (100) and (111) surfaces: A density-functional periodic study

First-Principles Study of CO Adsorption and Vibration on Au Surfaces

Coverage Dependent Adsorption of Acrolein on Pt(111) from a Combination of First Principle Theory and HREELS Study

Vibrational frequency and chemisorption site: a DFT-periodic study of NO on Pd (111) and Rh (111) surfaces

Catalytic consequences of ultrafine Pt clusters supported on SrTiO3 for photocatalytic overall water splitting

Adsorption and Vibrations of α,β-Unsaturated Aldehydes on Pure Pt and Pt−Sn Alloy (111) Surfaces I. Prenal

Adsorption thermodynamics of acrolein on Pt (1 1 1) in realistic temperature and pressure from first-principle calculations

Breaking the NO bond on Rh, Pd, and Pd3Mn alloy (100) surfaces: A quantum chemical comparison of reaction paths

Mechanistic and spectroscopic identification of initial reaction intermediates for prenal decomposition on a platinum model catalyst

Theoretical Evidence of PtSn Alloy Efficiency for CO Oxidation

Catalytic Hydrogenation of Unsaturated Aldehydes on Pt(111): Understanding the Selectivity from First-Principles Calculations

Chemo−Regioselectivity in Heterogeneous Catalysis: Competitive Routes for CO and CC Hydrogenations from a Theoretical Approach

Chemisorption of Trichloroethene on the PdCu Alloy (110) Surface: A Periodical Density Functional Study

Alloying Effects on N−O Stretching Frequency: A Density Functional Theory Study of the Adsorption of NO on Pd3Mn (100) and (111) Surfaces

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