How Stable Are 2H-MoS2 Edges under Hydrogen Evolution Reaction Conditions?

Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians

(2021) Marko M. Melander   Current Opinion in Electrochemistry

Revisiting the Active Sites at the MoS2/H2O Interface via Grand-Canonical DFT: The Role of Water Dissociation

(2020) Nawras Abidi et al.   ACS Applied Materials & Interfaces

Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation

(2020) Christopher Panaritis et al.   Journal of Physical Chemistry Letters

Atomistic modeling of electrocatalysis: Are we there yet?

(2020) Nawras Abidi et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Grand canonical simulations of electrochemical interfaces in implicit solvation models

(2019) Nicolas G. Hörmann et al.   JOURNAL OF CHEMICAL PHYSICS

In situ observations of an active MoS2 model hydrodesulfurization catalyst

(2019) Rik V. Mom et al.   Nature Communications

Implicit self-consistent electrolyte model in plane-wave density-functional theory

(2019) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

New Insights on the role of sulfur vacancies on dibenzothiophene hydrodesulfurization over MoS 2 edges

(2018) Seyyedmajid Sharifvaghefi et al.   APPLIED CATALYSIS A-GENERAL

The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO2 reduction and hydrogen evolution

(2018) Haochen Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Visualizing hydrogen-induced reshaping and edge activation in MoS2 and Co-promoted MoS2 catalyst clusters

(2018) Signe S. Grønborg et al.   Nature Communications

Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials

(2018) Marko M. Melander et al.   JOURNAL OF CHEMICAL PHYSICS

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen adsorption on MoS2-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage

(2017) Rasmus Kronberg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Controllable Synthesis of 2D and 1D MoS2 Nanostructures on Au Surface

(2016) Hai Xu et al.   ADVANCED FUNCTIONAL MATERIALS

HCN, Formamidic Acid, and Formamide in Aqueous Solution: A Free-Energy Map

(2016) Jeremy Kua et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment

(2016) Stephan N. Steinmann et al.   Journal of Physical Chemistry C

Nanopolygons of Monolayer MS2: Best Morphology and Size for HER Catalysis

(2016) Yu-Rong An et al.   NANO LETTERS

Fundamental insights into the electronic structure of zigzag MoS2 nanoribbons

(2016) Shansheng Yu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models

(2016) Stephan N. Steinmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Activating basal-plane catalytic activity of two-dimensional MoS 2 monolayer with remote hydrogen plasma

(2016) Chia-Chin Cheng et al.   Nano Energy

In Situ Detection of Active Edge Sites in Single-Layer MoS2 Catalysts

(2015) Albert Bruix et al.   ACS Nano

Two-dimensional transition metal dichalcogenide nanosheet-based composites

(2015) Chaoliang Tan et al.   CHEMICAL SOCIETY REVIEWS

Pristine Basal- and Edge-Plane-Oriented Molybdenite MoS2Exhibiting Highly Anisotropic Properties

(2015) Shu Min Tan et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

(2015) Jakob Kibsgaard et al.   Energy & Environmental Science

Using Implicit Solvent in Ab Initio Electrochemical Modeling: Investigating Li+/Li Electrochemistry at a Li/Solvent Interface

(2015) Nicolas Lespes et al.   Journal of Chemical Theory and Computation

Adsorption and Dissociation of H2O on Monolayered MoS2 Edges: Energetics and Mechanism from ab Initio Simulations

(2015) Kulbir Kaur Ghuman et al.   Journal of Physical Chemistry C

Role of Chemical Potential in Flake Shape and Edge Properties of Monolayer MoS2

(2015) Dan Cao et al.   Journal of Physical Chemistry C

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

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

Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches

(2015) Stephan N. Steinmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2015) Charlie Tsai et al.   SURFACE SCIENCE

Rational design of MoS2 catalysts: tuning the structure and activity via transition metal doping

(2015) Charlie Tsai et al.   Catalysis Science & Technology

Few-Layer MoS2: A Promising Layered Semiconductor

(2014) Rudren Ganatra et al.   ACS Nano

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

Recent Development of Molybdenum Sulfides as Advanced Electrocatalysts for Hydrogen Evolution Reaction

(2014) Ya Yan et al.   ACS Catalysis

Layered transition metal dichalcogenides for electrochemical energy generation and storage

(2014) Martin Pumera et al.   Journal of Materials Chemistry A

Intrinsic Structural Defects in Monolayer Molybdenum Disulfide

(2013) Wu Zhou et al.   NANO LETTERS

The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets

(2013) Manish Chhowalla et al.   Nature Chemistry

Enhanced catalytic activity in strained chemically exfoliated WS2 nanosheets for hydrogen evolution

(2013) Damien Voiry et al.   NATURE MATERIALS

Electrochemical tuning of vertically aligned MoS2 nanofilms and its application in improving hydrogen evolution reaction

(2013) H. Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Morphology and Atomic-Scale Structure of MoS2 Nanoclusters Synthesized with Different Sulfiding Agents

(2013) Henrik G. Füchtbauer et al.   TOPICS IN CATALYSIS

Morphology dependence of molybdenum disulfide transparent counter electrode in dye-sensitized solar cells

(2013) B. Lei et al.   Journal of Materials Chemistry A

Molybdenum sulfides—efficient and viable materials for electro - and photoelectrocatalytic hydrogen evolution

(2012) Anders B. Laursen et al.   Energy & Environmental Science

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

(2012) Kendra Letchworth-Weaver et al.   PHYSICAL REVIEW B

A Molecular MoS2 Edge Site Mimic for Catalytic Hydrogen Generation

(2012) H. I. Karunadasa et al.   SCIENCE

Atomic-Scale Edge Structures on Industrial-Style MoS2 Nanocatalysts

(2011) Lars P. Hansen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Comprehensive Benchmarking of a Density-Dependent Dispersion Correction

(2011) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)

(2010) Ya-Hui Fang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mixed Low-Dimensional Nanomaterial: 2D Ultranarrow MoS2Inorganic Nanoribbons Encapsulated in Quasi-1D Carbon Nanotubes

(2010) Zhiyong Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogen evolution on nano-particulate transition metal sulfides

(2008) Jacob Bonde et al.   FARADAY DISCUSSIONS

Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory

(2008) Ryosuke Jinnouchi et al.   PHYSICAL REVIEW B