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Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design

Annual review of chemical and biomolecular engineering, 2016-06, Vol.7 (1), p.605-635

Greeley, Jeffrey

2016

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Electrostatic Origins of Linear Scaling Relationships at Bifunctional Metal/Oxide Interfaces: A Case Study of Au Nanoparticles on Doped MgO Substrates

Angewandte Chemie (International ed.), 2018-11, Vol.57 (47), p.15410-15414

International ed. in English, 2018

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Decomposition Pathways of Glycerol via C–H, O–H, and C–C Bond Scission on Pt(111): A Density Functional Theory Study

Journal of physical chemistry. C, 2011-10, Vol.115 (40), p.19702-19709

2011

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High-entropy nanoparticles: Synthesis-structure-property relationships and data-driven discovery

Science (American Association for the Advancement of Science), 2022-04, Vol.376 (6589), p.eabn3103-eabn3103

2022

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Structural effects on trends in the deposition and dissolution of metal-supported metal adstructures

Electrochimica acta, 2010-08, Vol.55 (20), p.5545-5550

Greeley, Jeffrey

2010

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Partial Oxidation of Methanol on MoO3 (010): A DFT and Microkinetic Study

ACS catalysis, 2016-11, Vol.6 (11), p.7260-7277

2016

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The road from animal electricity to green energy: combining experiment and theory in electrocatalysis

Energy & environmental science, 2012-11, Vol.5 (11), p.9246-9256

2012

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Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis

Nature communications, 2022-10, Vol.13 (1), p.5788-5788, Article 5788

2022

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Exceptional Size-Dependent Activity Enhancement in the Electroreduction of CO2 over Au Nanoparticles

Journal of the American Chemical Society, 2014-11, Vol.136 (47), p.16473-16476

2014

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Tunable intrinsic strain in two-dimensional transition metal electrocatalysts

Science (American Association for the Advancement of Science), 2019-02, Vol.363 (6429), p.870-874

2019

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A density functional theory analysis of trends in glycerol decomposition on close-packed transition metal surfaces

Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (17), p.6475-6485

2013

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Origin of Stability and Activity Enhancements in Pt‐based Oxygen Reduction Reaction Catalysts via Defect‐Mediated Dopant Adsorption

Angewandte Chemie International Edition, 2024-01, Vol.63 (5), p.e202312747-n/a

International ed. in English, 2024

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Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces

Surface science, 2014-04, Vol.622, p.51-59

2014

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First-Principles Analysis of Defect Thermodynamics and Ion Transport in Inorganic SEI Compounds: LiF and NaF

ACS applied materials & interfaces, 2015-09, Vol.7 (34), p.18985-18996

2015

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Subnanometre platinum clusters as highly active and selective catalysts for the oxidative dehydrogenation of propane

Nature materials, 2009-03, Vol.8 (3), p.213-216

2009

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Tuning Cu/Cu2O Interfaces for the Reduction of Carbon Dioxide to Methanol in Aqueous Solutions

Angewandte Chemie International Edition, 2018-11, Vol.57 (47), p.15415-15419

International ed. in English, 2018

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In-situ structure and catalytic mechanism of NiFe and CoFe layered double hydroxides during oxygen evolution

Nature communications, 2020-05, Vol.11 (1), p.2522-2522, Article 2522

2020

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Trends in Selective Hydrogen Peroxide Production on Transition Metal Surfaces from First Principles

ACS catalysis, 2012-12, Vol.2 (12), p.2664-2672

2012

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Active Site of an Industrial Catalyst

Science (American Association for the Advancement of Science), 2012-05, Vol.336 (6083), p.810-811

Greeley, Jeffrey P.

2012

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First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon

Journal of the American Chemical Society, 2012-09, Vol.134 (35), p.14362-14374

2012

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Universal properties of metal-supported oxide films from linear scaling relationships: elucidation of mechanistic origins of strong metal-support interactions

Chemical science (Cambridge), 2023-03, Vol.14 (12), p.326-3214

2023

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Changes in Catalytic and Adsorptive Properties of 2 nm Pt3Mn Nanoparticles by Subsurface Atoms

Journal of the American Chemical Society, 2018-11, Vol.140 (44), p.14870-14877

2018

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Stabilization of Copper Catalysts for Liquid-Phase Reactions by Atomic Layer Deposition

Angewandte Chemie (International ed.), 2013-12, Vol.52 (51), p.13808-13812

International ed. in English, 2013

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Cooperative Effects between Hydrophilic Pores and Solvents: Catalytic Consequences of Hydrogen Bonding on Alkene Epoxidation in Zeolites

Journal of the American Chemical Society, 2019-05, Vol.141 (18), p.7302-7319

2019

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Imaging Catalytic Activation of CO2 on Cu2O (110): A First-Principles Study

Chemistry of materials, 2018-03, Vol.30 (6), p.1912-1923

2018

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Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design

Electrostatic Origins of Linear Scaling Relationships at Bifunctional Metal/Oxide Interfaces: A Case Study of Au Nanoparticles on Doped MgO Substrates

Decomposition Pathways of Glycerol via C–H, O–H, and C–C Bond Scission on Pt(111): A Density Functional Theory Study

High-entropy nanoparticles: Synthesis-structure-property relationships and data-driven discovery

Structural effects on trends in the deposition and dissolution of metal-supported metal adstructures

Partial Oxidation of Methanol on MoO3 (010): A DFT and Microkinetic Study

The road from animal electricity to green energy: combining experiment and theory in electrocatalysis

Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis

Exceptional Size-Dependent Activity Enhancement in the Electroreduction of CO2 over Au Nanoparticles

Tunable intrinsic strain in two-dimensional transition metal electrocatalysts

A density functional theory analysis of trends in glycerol decomposition on close-packed transition metal surfaces

Origin of Stability and Activity Enhancements in Pt‐based Oxygen Reduction Reaction Catalysts via Defect‐Mediated Dopant Adsorption

Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces

First-Principles Analysis of Defect Thermodynamics and Ion Transport in Inorganic SEI Compounds: LiF and NaF

Subnanometre platinum clusters as highly active and selective catalysts for the oxidative dehydrogenation of propane

Tuning Cu/Cu2O Interfaces for the Reduction of Carbon Dioxide to Methanol in Aqueous Solutions

In-situ structure and catalytic mechanism of NiFe and CoFe layered double hydroxides during oxygen evolution

Trends in Selective Hydrogen Peroxide Production on Transition Metal Surfaces from First Principles

Active Site of an Industrial Catalyst

First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon

Universal properties of metal-supported oxide films from linear scaling relationships: elucidation of mechanistic origins of strong metal-support interactions

Changes in Catalytic and Adsorptive Properties of 2 nm Pt3Mn Nanoparticles by Subsurface Atoms

Stabilization of Copper Catalysts for Liquid-Phase Reactions by Atomic Layer Deposition

Cooperative Effects between Hydrophilic Pores and Solvents: Catalytic Consequences of Hydrogen Bonding on Alkene Epoxidation in Zeolites

Imaging Catalytic Activation of CO2 on Cu2O (110): A First-Principles Study

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