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Enhancing Electrocatalytic Water Splitting by Strain Engineering

Advanced materials (Weinheim), 2019-04, Vol.31 (17), p.e1807001-n/a

2019

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Structure‐Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability

ChemCatChem, 2018-04, Vol.10 (7), p.1643-1650

2018

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Machine Learning for Computational Heterogeneous Catalysis

ChemCatChem, 2019-08, Vol.11 (16), p.3581-3601

2019

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Fundamental Concepts in Heterogeneous Catalysis

1, 2014

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The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu-Based Catalysts

ChemCatChem, 2015-04, Vol.7 (7), p.1105-1111

2015

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A Highly Active Molybdenum Phosphide Catalyst for Methanol Synthesis from CO and CO2

Angewandte Chemie (International ed.), 2018-11, Vol.57 (46), p.15045-15050

International ed. in English, 2018

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CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

Angewandte Chemie (International ed.), 2012-01, Vol.51 (1), p.272-274

International ed. in English, 2012

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Computational catalyst screening: Scaling, bond-order and catalysis

Catalysis today, 2016-09, Vol.272, p.6-13

Abild-Pedersen, Frank

2016

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On the Role of Surface Modifications of Palladium Catalysts in the Selective Hydrogenation of Acetylene

Angewandte Chemie (International ed.), 2008-11, Vol.47 (48), p.9299-9302

2008

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Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces

Angewandte Chemie (International ed.), 2008-06, Vol.47 (25), p.4683-4686

2008

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Tuning the MoS2 Edge-Site Activity for Hydrogen Evolution via Support Interactions

Nano letters, 2014-03, Vol.14 (3), p.1381-1387

2014

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Active edge sites in MoSe2 and WSe2 catalysts for the hydrogen evolution reaction: a density functional study

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (26), p.13156-13164

2014

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Electrochemical generation of sulfur vacancies in the basal plane of MoS2 for hydrogen evolution

Nature communications, 2017-04, Vol.8 (1), p.15113-8, Article 15113

2017

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From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

Journal of catalysis, 2015-08, Vol.328 (C), p.36-42

2015

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Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4

Angewandte Chemie (International ed.), 2011-05, Vol.50 (20), p.4601-4605

International ed. in English, 2011

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Transition-metal doped edge sites in vertically aligned MoS2 catalysts for enhanced hydrogen evolution

Nano research, 2015-02, Vol.8 (2), p.566-575

Haotian Wang Charlie Tsai Desheng Kong Karen Chan Frank Abild-Pedersen Jens K. Norskov Yi Cui

2015

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From electricity to fuels: Descriptors for C1 selectivity in electrochemical CO2 reduction

Applied catalysis. B, Environmental, 2020-12, Vol.279, p.119384, Article 119384

2020

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Density functional theory in surface chemistry and catalysis

Proceedings of the National Academy of Sciences - PNAS, 2011-01, Vol.108 (3), p.937-943

2011

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Designing an improved transition metal phosphide catalyst for hydrogen evolution using experimental and theoretical trends

Energy & environmental science, 2015-01, Vol.8 (10), p.3022-3029

2015

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Understanding trends in C–H bond activation in heterogeneous catalysis

Nature materials, , Vol.16 (2), p.225-229

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Exploring the limits: A low-pressure, low-temperature Haber–Bosch process

Chemical physics letters, 2014-04, Vol.598 (C), p.108-112

2014

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Prediction of Feasibility of Polaronic OER on (110) Surface of Rutile TiO2

Chemphyschem, 2024-03, p.e202400060-e202400060

2024

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Assessing the reliability of calculated catalytic ammonia synthesis rates

Science (American Association for the Advancement of Science), 2014-07, Vol.345 (6193), p.197-200

2014

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Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition

ACS catalysis, 2014-04, Vol.4 (4), p.1226-1233

2014

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Trends in oxygenate/hydrocarbon selectivity for electrochemical CO(2) reduction to C2 products

Nature communications, 2022-03, Vol.13 (1), p.1399-1399, Article 1399

2022

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Enhancing Electrocatalytic Water Splitting by Strain Engineering

Structure‐Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability

Machine Learning for Computational Heterogeneous Catalysis

Fundamental Concepts in Heterogeneous Catalysis

The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu-Based Catalysts

A Highly Active Molybdenum Phosphide Catalyst for Methanol Synthesis from CO and CO2

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

Computational catalyst screening: Scaling, bond-order and catalysis

On the Role of Surface Modifications of Palladium Catalysts in the Selective Hydrogenation of Acetylene

Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces

Tuning the MoS2 Edge-Site Activity for Hydrogen Evolution via Support Interactions

Active edge sites in MoSe2 and WSe2 catalysts for the hydrogen evolution reaction: a density functional study

Electrochemical generation of sulfur vacancies in the basal plane of MoS2 for hydrogen evolution

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4

Transition-metal doped edge sites in vertically aligned MoS2 catalysts for enhanced hydrogen evolution

From electricity to fuels: Descriptors for C1 selectivity in electrochemical CO2 reduction

Density functional theory in surface chemistry and catalysis

Designing an improved transition metal phosphide catalyst for hydrogen evolution using experimental and theoretical trends

Understanding trends in C–H bond activation in heterogeneous catalysis

Exploring the limits: A low-pressure, low-temperature Haber–Bosch process

Prediction of Feasibility of Polaronic OER on (110) Surface of Rutile TiO2

Assessing the reliability of calculated catalytic ammonia synthesis rates

Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition

Trends in oxygenate/hydrocarbon selectivity for electrochemical CO(2) reduction to C2 products

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