Insights into the Hydrogen Evolution Reaction on 2D Transition-Metal Dichalcogenides

Parallelized Screening of Characterized and DFT-Modelled Bimetallic Colloidal Co-Catalysts for Photocatalytic Hydrogen Evolution

(2020) Eric M. Lopato et al.   ACS Catalysis

Engineered 2D Transition Metal Dichalcogenides—A Vision of Viable Hydrogen Evolution Reaction Catalysis

(2020) Liangxu Lin et al.   Advanced Energy Materials

Does a Thermoneutral Electrocatalyst Correspond to the Apex of a Volcano Plot for a Simple Two‐Electron Process?

(2020) Kai S. Exner   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mechanisms and Potential-Dependent Energy Barriers for Hydrogen Evolution on Supported MoS2 Catalysts

(2020) Charlie Ruffman et al.   Journal of Physical Chemistry C

Modeling Hydrogen Evolution Reaction Kinetics through Explicit Water–Metal Interfaces

(2020) Michael T. Tang et al.   Journal of Physical Chemistry C

Ultrahigh-current-density niobium disulfide catalysts for hydrogen evolution

(2019) Jieun Yang et al.   NATURE MATERIALS

Shift of the Optimum Binding Energy at Higher Rates of Catalysis

(2019) Hideshi Ooka et al.   Journal of Physical Chemistry Letters

A Challenge to the G ∼ 0 Interpretation of Hydrogen Evolution

(2019) Per Lindgren et al.   ACS Catalysis

Reaction Mechanism with Thermodynamic Structural Screening for Electrochemical Hydrogen Evolution on Monolayer 1T′ Phase MoS2

(2018) Shiqi Chen et al.   CHEMISTRY OF MATERIALS

WSe 2 /rGO hybrid structure: A stable and efficient catalyst for hydrogen evolution reaction

(2018) Jing Li et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Comprehensive Phase Diagrams of MoS2 Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations

(2018) Andrew S. Rosen et al.   Journal of Physical Chemistry C

Prediction of Enhanced Catalytic Activity for Hydrogen Evolution Reaction in Janus Transition Metal Dichalcogenides

(2018) Dequan Er et al.   NANO LETTERS

Tuning the catalytic activity of heterogeneous two-dimensional transition metal dichalcogenides for hydrogen evolution

(2018) Seung Hyo Noh et al.   Journal of Materials Chemistry A

Electrochemical Hydrogen Evolution at the Interface of Monolayer VS2 and Water from First-Principles Calculations

(2018) Qiaoqiao He et al.   ACS Applied Materials & Interfaces

Graphene-like WSe 2 nanosheets for efficient and stable hydrogen evolution

(2017) Xinqiang Wang et al.   JOURNAL OF ALLOYS AND COMPOUNDS

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Understanding trends in electrochemical carbon dioxide reduction rates

(2017) Xinyan Liu et al.   Nature Communications

Hydrogen adsorption on doped MoS2 nanostructures

(2017) Mikko Hakala et al.   Scientific Reports

Recent Strategies for Improving the Catalytic Activity of 2D TMD Nanosheets Toward the Hydrogen Evolution Reaction

(2016) Damien Voiry et al.   ADVANCED MATERIALS

A Critical Review on Hydrogen Evolution Electrocatalysis: Re-exploring the Volcano-relationship

(2016) Aleksandar R. Zeradjanin et al.   ELECTROANALYSIS

Potential Dependence of Electrochemical Barriers from ab Initio Calculations

(2016) Karen Chan et al.   Journal of Physical Chemistry Letters

Contributions of Phase, Sulfur Vacancies, and Edges to the Hydrogen Evolution Reaction Catalytic Activity of Porous Molybdenum Disulfide Nanosheets

(2016) Ying Yin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism of Hydrogen Evolution Reaction on 1T-MoS2 from First Principles

(2016) Qing Tang et al.   ACS Catalysis

3D WS2Nanolayers@Heteroatom-Doped Graphene Films as Hydrogen Evolution Catalyst Electrodes

(2015) Jingjing Duan et al.   ADVANCED MATERIALS

2D Transition-Metal-Dichalcogenide-Nanosheet-Based Composites for Photocatalytic and Electrocatalytic Hydrogen Evolution Reactions

(2015) Qipeng Lu et al.   ADVANCED MATERIALS

CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends

(2015) Andrew J. Medford et al.   CATALYSIS LETTERS

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

(2015) Felix Studt et al.   ChemCatChem

2H → 1T phase transition and hydrogen evolution activity of MoS2, MoSe2, WS2 and WSe2 strongly depends on the MX2 composition

(2015) Adriano Ambrosi et al.   CHEMICAL COMMUNICATIONS

The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS2

(2015) Yufeng Huang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical insights into the hydrogen evolution activity of layered transition metal dichalcogenides

(2015) Charlie Tsai et al.   SURFACE SCIENCE

A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals

(2015) Jess Wellendorff et al.   SURFACE SCIENCE

Identifying systematic DFT errors in catalytic reactions

(2015) Rune Christensen et al.   Catalysis Science & Technology

Ultrathin WS2Nanoflakes as a High-Performance Electrocatalyst for the Hydrogen Evolution Reaction

(2014) Liang Cheng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

CoP as an Acid-Stable Active Electrocatalyst for the Hydrogen-Evolution Reaction: Electrochemical Synthesis, Interfacial Characterization and Performance Evaluation

(2014) Fadl H. Saadi et al.   Journal of Physical Chemistry C

Unifying Kinetic and Thermodynamic Analysis of 2 e– and 4 e– Reduction of Oxygen on Metal Surfaces

(2014) Heine A. Hansen et al.   Journal of Physical Chemistry C

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

(2014) Charlie Tsai et al.   NANO LETTERS

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

(2014) Charlie Tsai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Catalyzing the Hydrogen Evolution Reaction (HER) with Molybdenum Sulfide Nanomaterials

(2014) Jesse D. Benck et al.   ACS Catalysis

Volcano plots in hydrogen electrocatalysis – uses and abuses

(2014) Paola Quaino et al.   Beilstein Journal of Nanotechnology

Conducting MoS2 Nanosheets as Catalysts for Hydrogen Evolution Reaction

(2013) Damien Voiry et al.   NANO LETTERS

Synthesis of MoS2 and MoSe2 Films with Vertically Aligned Layers

(2013) Desheng Kong et al.   NANO LETTERS

Global Optimization of Adsorbate–Surface Structures While Preserving Molecular Identity

(2013) Andrew A. Peterson   TOPICS IN CATALYSIS

WS2 nanosheets as a highly efficient electrocatalyst for hydrogen evolution reaction

(2012) Zhuangzhi Wu et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Analysis of electrocatalytic reaction schemes: distinction between rate-determining and potential-determining steps

(2012) Marc T. M. Koper   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

Free-energy profiles along reduction pathways of MoS2 M-edge and S-edge by dihydrogen: A first-principles study

(2011) Pierre-Yves Prodhomme et al.   JOURNAL OF CATALYSIS

Challenges in the first-principles description of reactions in electrocatalysis

(2010) Sebastian Schnur et al.   CATALYSIS TODAY

Hydrogen Oxidation and Evolution Reaction Kinetics on Platinum: Acid vs Alkaline Electrolytes

(2010) Wenchao Sheng et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Hydrogen evolution on nano-particulate transition metal sulfides

(2008) Jacob Bonde et al.   FARADAY DISCUSSIONS