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

Perspective: On the active site model in computational catalyst screening

(2017) Karsten Reuter et al.   JOURNAL OF CHEMICAL PHYSICS

Unveiling the Mechanisms Leading to H2 Production Promoted by Water Decomposition on Epitaxial Graphene at Room Temperature

(2016) Antonio Politano et al.   ACS Nano

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Activating Inert Basal Planes of MoS2 for Hydrogen Evolution Reaction through the Formation of Different Intrinsic Defects

(2016) Yixin Ouyang et al.   CHEMISTRY OF MATERIALS

Mixture of Clustered Bayesian Neural Networks for Modeling Friction Processes at the Nanoscale

(2016) Martha A. Zaidan et al.   Journal of Chemical Theory and Computation

Catalytic Activity of MS2 Monolayer for Electrochemical Hydrogen Evolution

(2016) Xiaoli Fan et al.   Journal of Physical Chemistry C

Activating Catalytic Inert Basal Plane of Molybdenum Disulfide to Optimize Hydrogen Evolution Activity via Defect Doping and Strain Engineering

(2016) Guoping Gao et al.   Journal of Physical Chemistry C

Defects Engineered Monolayer MoS2 for Improved Hydrogen Evolution Reaction

(2016) Gonglan Ye et al.   NANO LETTERS

Monolayer-Precision Synthesis of Molybdenum Sulfide Nanoparticles and Their Nanoscale Size Effects in the Hydrogen Evolution Reaction

(2015) Bora Seo et al.   ACS Nano

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

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

Triggering the electrocatalytic hydrogen evolution activity of the inert two-dimensional MoS2 surface via single-atom metal doping

(2015) Jiao Deng et al.   Energy & Environmental Science

Electronic Structure of Twisted Bilayers of Graphene/MoS2 and MoS2/MoS2

(2015) Zilu Wang et al.   Journal of Physical Chemistry C

Theoretical Insight into the Hydrogen Evolution Activity of Open-Ended Carbon Nanotubes

(2015) Nico Holmberg et al.   Journal of Physical Chemistry Letters

Recent Development in Hydrogen Evolution Reaction Catalysts and Their Practical Implementation

(2015) Peter C. K. Vesborg et al.   Journal of Physical Chemistry Letters

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

(2015) Haotian Wang et al.   Nano Research

Activating and optimizing MoS2 basal planes for hydrogen evolution through the formation of strained sulphur vacancies

(2015) Hong Li et al.   NATURE MATERIALS

Native defects in bulk and monolayerMoS2from first principles

(2015) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

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

Single-Layer MoS2 with Sulfur Vacancies: Structure and Catalytic Application

(2014) Duy Le et al.   Journal of Physical Chemistry C

Ab initio characterization of layered MoS2 as anode for sodium-ion batteries

(2014) Majid Mortazavi et al.   JOURNAL OF POWER SOURCES

First-principles investigations on vacancy formation and electronic structures of monolayer MoS2

(2014) Li-ping Feng et al.   MATERIALS CHEMISTRY AND PHYSICS

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

High-performance hydrogen evolution electrocatalysis by layer-controlled MoS2 nanosheets

(2014) Jiao Deng et al.   RSC Advances

Periodically rippled graphene on Ru(0001): A template for site-selective adsorption of hydrogen dimers via water splitting and hydrogen-spillover at room temperature

(2013) Antonio Politano et al.   CARBON

Enhanced Hydrogen Evolution Catalysis from Chemically Exfoliated Metallic MoS2 Nanosheets

(2013) Mark A. Lukowski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Engineering the surface structure of MoS2 to preferentially expose active edge sites for electrocatalysis

(2012) Jakob Kibsgaard et al.   NATURE MATERIALS

Prospects for hydrogen storage in graphene

(2012) Valentina Tozzini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Atomic-Scale Edge Structures on Industrial-Style MoS2 Nanocatalysts

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

Recent developments of molybdenum and tungsten sulfides as hydrogen evolution catalysts

(2011) Daniel Merki et al.   Energy & Environmental Science

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Reversible Hydrogen Storage by Controlled Buckling of Graphene Layers

(2011) Valentina Tozzini et al.   Journal of Physical Chemistry C

MoS2Nanoparticles Grown on Graphene: An Advanced Catalyst for the Hydrogen Evolution Reaction

(2011) Yanguang Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solar Energy Supply and Storage for the Legacy and Nonlegacy Worlds

(2010) Timothy R. Cook et al.   CHEMICAL REVIEWS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Superior stability and high capacity of restacked molybdenum disulfide as anode material for lithium ion batteries

(2009) Guodong Du et al.   CHEMICAL COMMUNICATIONS

Powering the planet with solar fuel

(2009) Harry B. Gray   Nature Chemistry

The nature of the active site in heterogeneous metal catalysis

(2008) Jens K. Nørskov et al.   CHEMICAL SOCIETY REVIEWS

Hydrogen evolution on nano-particulate transition metal sulfides

(2008) Jacob Bonde et al.   FARADAY DISCUSSIONS