2D Materials Bridging Experiments and Computations for Electro/Photocatalysis

Unveiling the Active Structure of Single Nickel Atom Catalysis: Critical Roles of Charge Capacity and Hydrogen Bonding

(2020) Xunhua Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Turning main-group element magnesium into a highly active electrocatalyst for oxygen reduction reaction

(2020) Shuai Liu et al.   Nature Communications

Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates

(2020) Wang Gao et al.   Nature Communications

Accelerated discovery of CO2 electrocatalysts using active machine learning

(2020) Miao Zhong et al.   NATURE

In Situ/Operando Studies for Designing Next-Generation Electrocatalysts

(2020) Yanping Zhu et al.   ACS Energy Letters

Two-Dimensional GeTe: Air Stability and Photocatalytic Performance for Hydrogen Evolution

(2020) Xin Zhang et al.   ACS Applied Materials & Interfaces

O-coordinated W-Mo dual-atom catalyst for pH-universal electrocatalytic hydrogen evolution

(2020) Yang Yang et al.   Science Advances

Two-Dimensional Titanium and Molybdenum Carbide MXenes as Electrocatalysts for CO2 Reduction

(2020) Albertus D. Handoko et al.   iScience

A Machine Learning Model on Simple Features for CO2 Reduction Electrocatalysts

(2020) An Chen et al.   Journal of Physical Chemistry C

Atomic origin of CO-Interaction effect of PtPb@Pt catalyst revealed by in situ environmental transmission electron microscopy

(2020) Qi Wang et al.   Nano Energy

Identification of the Electronic and Structural Dynamics of Catalytic Centers in Single-Fe-Atom Material

(2020) Xuning Li et al.   Chem

Predicting the Electrochemical Synthesis of 2D Materials from First-Principles

(2019) Michael Ashton et al.   Journal of Physical Chemistry C

Operando Unraveling the Structural/Chemical Stability of P-substituted CoSe2 Electrocatalysts toward Hydrogen/Oxygen Evolution Reactions in Alkaline Electrolyte

(2019) Yanping Zhu et al.   ACS Energy Letters

Oxygen-Functionalized Ultrathin Ti3 C2 T x MXene for Enhanced Electrocatalytic Hydrogen Evolution

(2019) Yanan Jiang et al.   ChemSusChem

Defect‐Tailoring Mediated Electron–Hole Separation in Single‐Unit‐Cell Bi 3 O 4 Br Nanosheets for Boosting Photocatalytic Hydrogen Evolution and Nitrogen Fixation

(2019) Jun Di et al.   ADVANCED MATERIALS

Discovery of hexagonal ternary phase Ti2InB2 and its evolution to layered boride TiB

(2019) Junjie Wang et al.   Nature Communications

Review of two‐dimensional materials for electrochemical CO 2 reduction from a theoretical perspective

(2019) Xiaorong Zhu et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Estimation of global final-stage energy-return-on-investment for fossil fuels with comparison to renewable energy sources

(2019) Paul E. Brockway et al.   Nature Energy

Confinement Catalysis with 2D Materials for Energy Conversion

(2019) Lei Tang et al.   ADVANCED MATERIALS

2D Metal–Organic Frameworks as Multifunctional Materials in Heterogeneous Catalysis and Electro/Photocatalysis

(2019) Amarajothi Dhakshinamoorthy et al.   ADVANCED MATERIALS

Self-Adjusting Activity Induced by Intrinsic Reaction Intermediate in Fe–N–C Single-Atom Catalysts

(2019) Yu Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Engineering Optical Absorption in Graphene and Other 2D Materials: Advances and Applications

(2019) Qiang Li et al.   Advanced Optical Materials

Precisely Tuning the Number of Fe Atoms in Clusters on N-Doped Carbon toward Acidic Oxygen Reduction Reaction

(2019) Wei Ye et al.   Chem

Emerging Applications of Elemental 2D Materials

(2019) Nicholas R. Glavin et al.   ADVANCED MATERIALS

Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics

(2019) Joseph A. Gauthier et al.   Journal of Chemical Theory and Computation

Domino electroreduction of CO2 to methanol on a molecular catalyst

(2019) Yueshen Wu et al.   NATURE

Catalytic Mechanisms and Design Principles for Single‐Atom Catalysts in Highly Efficient CO 2 Conversion

(2019) Lele Gong et al.   Advanced Energy Materials

2 D Materials for Electrochemical Energy Storage: Design, Preparation, and Application

(2019) Huijuan Cui et al.   ChemSusChem

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

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

Two-dimensional photocatalyst design: A critical review of recent experimental and computational advances

(2019) Yunxuan Zhao et al.   Materials Today

High Crystal Quality 2D Manganese Phosphorus Trichalcogenide Nanosheets and their Photocatalytic Activity

(2018) Tofik Ahmed Shifa et al.   ADVANCED FUNCTIONAL MATERIALS

2D/2D Heterojunction of Ultrathin MXene/Bi2 WO6 Nanosheets for Improved Photocatalytic CO2 Reduction

(2018) Shaowen Cao et al.   ADVANCED FUNCTIONAL MATERIALS

High-Yield Production of Monolayer FePS3 Quantum Sheets via Chemical Exfoliation for Efficient Photocatalytic Hydrogen Evolution

(2018) Zhongzhou Cheng et al.   ADVANCED MATERIALS

Application of in situ techniques for the characterization of NiFe based oxygen evolution reaction (OER) electrocatalysts

(2018) Weishen Yang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Tailoring the d-Band Centers Enables Co4 N Nanosheets To Be Highly Active for Hydrogen Evolution Catalysis

(2018) Zhiyan Chen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

DFT study of stabilization effects on N-doped graphene for ORR catalysis

(2018) Mateusz Reda et al.   CATALYSIS TODAY

Emerging Two-Dimensional Nanomaterials for Electrocatalysis

(2018) Huanyu Jin et al.   CHEMICAL REVIEWS

Controlled-Potential Simulation of Elementary Electrochemical Reactions: Proton Discharge on Metal Surfaces

(2018) Georg Kastlunger et al.   Journal of Physical Chemistry C

Topochemical Deintercalation of Al from MoAlB: Stepwise Etching Pathway, Layered Intergrowth Structures, and Two-Dimensional MBene

(2018) Lucas T. Alameda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational design and property predictions for two-dimensional nanostructures

(2018) Runzhang Xu et al.   Materials Today

Graphite carbon nitride/boron-doped graphene hybrid for efficient hydrogen generation reaction

(2018) Liang Yang et al.   NANOTECHNOLOGY

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

(2018) Nicolas Mounet et al.   Nature Nanotechnology

Engineering Ultrathin C3N4 Quantum Dots on Graphene as a Metal-Free Water Reduction Electrocatalyst

(2018) Hai-xia Zhong et al.   ACS Catalysis

A Review of Electrocatalytic Reduction of Dinitrogen to Ammonia under Ambient Conditions

(2018) Xiaoyang Cui et al.   Advanced Energy Materials

Recent Development of Metallic (1T) Phase of Molybdenum Disulfide for Energy Conversion and Storage

(2018) Zhendong Lei et al.   Advanced Energy Materials

MXene-based materials for electrochemical energy storage

(2018) Xu Zhang et al.   Journal of Energy Chemistry

g-C3N4/Ti3C2Tx (MXenes) composite with oxidized surface groups for efficient photocatalytic hydrogen evolution

(2018) Yuliang Sun et al.   Journal of Materials Chemistry A

Atomically dispersed Ni(i) as the active site for electrochemical CO2 reduction

(2018) Hong Bin Yang et al.   Nature Energy

MBene (MnB): a new type of 2D metallic ferromagnet with high Curie temperature

(2018) Zhou Jiang et al.   Nanoscale Horizons

Heterogeneous single-atom catalysis

(2018) Aiqin Wang et al.   Nature Reviews Chemistry

Heavily Doped and Highly Conductive Hierarchical Nanoporous Graphene for Electrochemical Hydrogen Production

(2018) Linghan Chen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

What Limits the Intrinsic Mobility of Electrons and Holes in Two Dimensional Metal Dichalcogenides?

(2018) Long Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accelerated discovery of stable lead-free hybrid organic-inorganic perovskites via machine learning

(2018) Shuaihua Lu et al.   Nature Communications

High-throughput computational screening of layered and two-dimensional materials

(2018) Xu Zhang et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Surface and Heterointerface Engineering of 2D MXenes and Their Nanocomposites: Insights into Electro- and Photocatalysis

(2018) Jiahe Peng et al.   Chem

Structural Self-Reconstruction of Catalysts in Electrocatalysis

(2018) Hongliang Jiang et al.   ACCOUNTS OF CHEMICAL RESEARCH

Catalysis with Two-Dimensional Materials Confining Single Atoms: Concept, Design, and Applications

(2018) Yong Wang et al.   CHEMICAL REVIEWS

Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models

(2018) Joseph A. Gauthier et al.   ACS Catalysis

Unprecedented Synthesis of Holey 2D Layered Double Hydroxide Nanomesh for Enhanced Oxygen Evolution

(2018) Mingli Qin et al.   Advanced Energy Materials

Atomically Thin 2D Transition Metal Oxides: Structural Reconstruction, Interaction with Substrates, and Potential Applications

(2018) Tong Yang et al.   Advanced Materials Interfaces

Computational screening of two-dimensional coordination polymers as efficient catalysts for oxygen evolution and reduction reaction

(2017) Guoping Gao et al.   JOURNAL OF CATALYSIS

High-Content Metallic 1T Phase in MoS2-Based Electrocatalyst for Efficient Hydrogen Evolution

(2017) Liang Cai et al.   Journal of Physical Chemistry C

Band Structure Engineering of Transition-Metal-Based Layered Double Hydroxides toward Photocatalytic Oxygen Evolution from Water: A Theoretical–Experimental Combination Study

(2017) Si-Min Xu et al.   Journal of Physical Chemistry C

Computational methods for 2D materials: discovery, property characterization, and application design

(2017) J T Paul et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Molecular Scaffolding Strategy with Synergistic Active Centers To Facilitate Electrocatalytic CO2 Reduction to Hydrocarbon/Alcohol

(2017) Yan Jiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecule-Level g-C3N4 Coordinated Transition Metals as a New Class of Electrocatalysts for Oxygen Electrode Reactions

(2017) Yao Zheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Energy and fuels from electrochemical interfaces

(2017) Vojislav R. Stamenkovic et al.   NATURE MATERIALS

High electron mobility and quantum oscillations in non-encapsulated ultrathin semiconducting Bi2O2Se

(2017) Jinxiong Wu et al.   Nature Nanotechnology

An efficient and pH-universal ruthenium-based catalyst for the hydrogen evolution reaction

(2017) Javeed Mahmood et al.   Nature Nanotechnology

Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics

(2017) Jiabo Le et al.   PHYSICAL REVIEW LETTERS

Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials

(2017) Michael Ashton et al.   PHYSICAL REVIEW LETTERS

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

(2017) Tao Cheng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ti3C2 MXene co-catalyst on metal sulfide photo-absorbers for enhanced visible-light photocatalytic hydrogen production

(2017) Jingrun Ran et al.   Nature Communications

Understanding trends in electrochemical carbon dioxide reduction rates

(2017) Xinyan Liu et al.   Nature Communications

Atomic layer confined vacancies for atomic-level insights into carbon dioxide electroreduction

(2017) Shan Gao et al.   Nature Communications

Review of two-dimensional materials for photocatalytic water splitting from a theoretical perspective

(2017) Yunguo Li et al.   Catalysis Science & Technology

Ultra-thin nanosheet assemblies of graphitic carbon nitride for enhanced photocatalytic CO2 reduction

(2017) Pengfei Xia et al.   Journal of Materials Chemistry A

Two-dimensional metal phosphorus trisulfide nanosheet with solar hydrogen-evolving activity

(2017) Fengmei Wang et al.   Nano Energy

2D metal carbides and nitrides (MXenes) for energy storage

(2017) Babak Anasori et al.   Nature Reviews Materials

Synthesis and chemistry of elemental 2D materials

(2017) Andrew J. Mannix et al.   Nature Reviews Chemistry

High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory

(2017) Kamal Choudhary et al.   Scientific Reports

Nitrogen, Phosphorus, and Fluorine Tri-doped Graphene as a Multifunctional Catalyst for Self-Powered Electrochemical Water Splitting

(2016) Jintao Zhang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Charge transport and mobility engineering in two-dimensional transition metal chalcogenide semiconductors

(2016) Song-Lin Li et al.   CHEMICAL SOCIETY REVIEWS

Structural and mechanistic basis for the high activity of Fe–N–C catalysts toward oxygen reduction

(2016) Jingkun Li et al.   Energy & Environmental Science

Potential Dependence of Electrochemical Barriers from ab Initio Calculations

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

Formation, Migration, and Reactivity of Au–CO Complexes on Gold Surfaces

(2016) Jun Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

CO Oxidation on Au/TiO2: Condition-Dependent Active Sites and Mechanistic Pathways

(2016) Yang-Gang Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Identification of Surface Reactivity Descriptor for Transition Metal Oxides in Oxygen Evolution Reaction

(2016) Hua Bing Tao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Transition metal/nitrogen dual-doped mesoporous graphene-like carbon nanosheets for the oxygen reduction and evolution reactions

(2016) Xiaobo Liu et al.   Nanoscale

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

(2016) Hong Li et al.   NATURE MATERIALS

Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces

(2016) Sencer Selcuk et al.   NATURE MATERIALS

Catalysis with two-dimensional materials and their heterostructures

(2016) Dehui Deng et al.   Nature Nanotechnology

Direct observation of the layer-dependent electronic structure in phosphorene

(2016) Likai Li et al.   Nature Nanotechnology

Nanostructured transition metal dichalcogenide electrocatalysts for CO 2 reduction in ionic liquid

(2016) Mohammad Asadi et al.   SCIENCE

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

(2016) Qing Tang et al.   ACS Catalysis

MnPSe3Monolayer: A Promising 2D Visible-Light Photohydrolytic Catalyst with High Carrier Mobility

(2016) Xu Zhang et al.   Advanced Science

Two-Dimensional Molybdenum Carbide (MXene) as an Efficient Electrocatalyst for Hydrogen Evolution

(2016) Zhi Wei Seh et al.   ACS Energy Letters

Ultrathin metal–organic framework nanosheets for electrocatalytic oxygen evolution

(2016) Shenlong Zhao et al.   Nature Energy

Activity origin and catalyst design principles for electrocatalytic hydrogen evolution on heteroatom-doped graphene

(2016) Yan Jiao et al.   Nature Energy

Experimental Observation of Redox-Induced Fe–N Switching Behavior as a Determinant Role for Oxygen Reduction Activity

(2015) Qingying Jia et al.   ACS Nano

Holey Graphitic Carbon Nitride Nanosheets with Carbon Vacancies for Highly Improved Photocatalytic Hydrogen Production

(2015) Qinghua Liang et al.   ADVANCED FUNCTIONAL MATERIALS

Defect-Rich Ultrathin ZnAl-Layered Double Hydroxide Nanosheets for Efficient Photoreduction of CO2to CO with Water

(2015) Yufei Zhao et al.   ADVANCED MATERIALS

Single Unit Cell Bismuth Tungstate Layers Realizing Robust Solar CO2Reduction to Methanol

(2015) Liang Liang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Atomic-Layer-Confined Doping for Atomic-Level Insights into Visible-Light Water Splitting

(2015) Fengcai Lei et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nanoporous Graphene with Single-Atom Nickel Dopants: An Efficient and Stable Catalyst for Electrochemical Hydrogen Production

(2015) H.-J. Qiu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Surface chemical-modification for engineering the intrinsic physical properties of inorganic two-dimensional nanomaterials

(2015) Yuqiao Guo et al.   CHEMICAL SOCIETY REVIEWS

Porous P-doped graphitic carbon nitride nanosheets for synergistically enhanced visible-light photocatalytic H2 production

(2015) Jingrun Ran 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

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

(2015) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Electrochemical Barriers Made Simple

(2015) Karen Chan et al.   Journal of Physical Chemistry Letters

Computational Screening of 2D Materials for Photocatalysis

(2015) Arunima K. Singh et al.   Journal of Physical Chemistry Letters

Controlled Synthesis of ZrS2 Monolayer and Few Layers on Hexagonal Boron Nitride

(2015) Mei Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Incorporation of Nitrogen Defects for Efficient Reduction of CO2 via Two-Electron Pathway on Three-Dimensional Graphene Foam

(2015) Jingjie Wu et al.   NANO LETTERS

Strain-induced direct–indirect bandgap transition and phonon modulation in monolayer WS2

(2015) Yanlong Wang et al.   Nano Research

High and anisotropic carrier mobility in experimentally possible Ti2CO2(MXene) monolayers and nanoribbons

(2015) Xu Zhang et al.   Nanoscale

Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers

(2015) Federico Calle-Vallejo et al.   Nature Chemistry

A metal-free bifunctional electrocatalyst for oxygen reduction and oxygen evolution reactions

(2015) Jintao Zhang et al.   Nature Nanotechnology

Observation of tunable band gap and anisotropic Dirac semimetal state in black phosphorus

(2015) J. Kim et al.   SCIENCE

Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles

(2015) Yang-Gang Wang et al.   Nature Communications

Nitrogenated holey two-dimensional structures

(2015) Javeed Mahmood et al.   Nature Communications

Highly dual-doped multilayer nanoporous graphene: efficient metal-free electrocatalysts for the hydrogen evolution reaction

(2015) Hongliang Jiang et al.   Journal of Materials Chemistry A

Sulfur and nitrogen self-doped carbon nanosheets derived from peanut root nodules as high-efficiency non-metal electrocatalyst for hydrogen evolution reaction

(2015) Yucheng Zhou et al.   Nano Energy

X-ray absorption fine structure spectroscopy in nanomaterials

(2015) Zhihu Sun et al.   Science China-Materials

Toward Design of Synergistically Active Carbon-Based Catalysts for Electrocatalytic Hydrogen Evolution

(2014) Yao Zheng et al.   ACS Nano

An Advanced Nitrogen-Doped Graphene/Cobalt-Embedded Porous Carbon Polyhedron Hybrid for Efficient Catalysis of Oxygen Reduction and Water Splitting

(2014) Yang Hou et al.   ADVANCED FUNCTIONAL MATERIALS

Bicontinuous Nanoporous N-doped Graphene for the Oxygen Reduction Reaction

(2014) Yoshikazu Ito et al.   ADVANCED MATERIALS

Heteroatom-doped graphene materials: syntheses, properties and applications

(2014) Xuewan Wang et al.   CHEMICAL SOCIETY REVIEWS

Recent advances in semiconductors for photocatalytic and photoelectrochemical water splitting

(2014) Takashi Hisatomi et al.   CHEMICAL SOCIETY REVIEWS

N-doped graphene as catalysts for oxygen reduction and oxygen evolution reactions: Theoretical considerations

(2014) Mingtao Li et al.   JOURNAL OF CATALYSIS

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Polarity-Reversed Robust Carrier Mobility in Monolayer MoS2 Nanoribbons

(2014) Yongqing Cai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Origin of the Electrocatalytic Oxygen Reduction Activity of Graphene-Based Catalysts: A Roadmap to Achieve the Best Performance

(2014) Yan Jiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Two-dimensional semiconductors with possible high room temperature mobility

(2014) Wenxu Zhang et al.   Nano Research

Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces

(2014) Chuan Shi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exfoliation of layered double hydroxides for enhanced oxygen evolution catalysis

(2014) Fang Song et al.   Nature Communications

High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus

(2014) Jingsi Qiao et al.   Nature Communications

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

(2014) Ivano E. Castelli et al.   Advanced Energy Materials

Metal-free B-doped graphene with efficient electrocatalytic activity for hydrogen evolution reaction

(2014) Bhaskar R. Sathe et al.   Catalysis Science & Technology

High-Performance Oxygen Reduction Electrocatalysts based on Cheap Carbon Black, Nitrogen, and Trace Iron

(2013) Jing Liu et al.   ADVANCED MATERIALS

Highly Effective Visible-Light-Induced H2Generation by Single-Layer 1T-MoS2and a Nanocomposite of Few-Layer 2H-MoS2with Heavily Nitrogenated Graphene

(2013) Urmimala Maitra et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Oxygen electrocatalysts in metal–air batteries: from aqueous to nonaqueous electrolytes

(2013) Zhong-Li Wang et al.   CHEMICAL SOCIETY REVIEWS

The influence of pH on the reduction of CO and CO2 to hydrocarbons on copper electrodes

(2013) Klaas Jan P. Schouten et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

The Role of Reducible Oxide–Metal Cluster Charge Transfer in Catalytic Processes: New Insights on the Catalytic Mechanism of CO Oxidation on Au/TiO2 from ab Initio Molecular Dynamics

(2013) Yang-Gang Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enhanced Hydrogen Evolution Catalysis from Chemically Exfoliated Metallic MoS2 Nanosheets

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

Bandgap Engineering of Strained Monolayer and Bilayer MoS2

(2013) Hiram J. Conley et al.   NANO LETTERS

Conducting MoS2 Nanosheets as Catalysts for Hydrogen Evolution Reaction

(2013) Damien Voiry et al.   NANO LETTERS

Experimental Demonstration of Continuous Electronic Structure Tuning via Strain in Atomically Thin MoS2

(2013) Keliang He et al.   NANO LETTERS

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

(2013) Damien Voiry et al.   NATURE MATERIALS

pH in atomic scale simulations of electrochemical interfaces

(2013) Jan Rossmeisl et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Optical Spectrum ofMoS2: Many-Body Effects and Diversity of Exciton States

(2013) Diana Y. Qiu et al.   PHYSICAL REVIEW LETTERS

NiTi-Layered double hydroxides nanosheets as efficient photocatalysts for oxygen evolution from water using visible light

(2013) Yufei Zhao et al.   Chemical Science

Cobalt and nitrogen-cofunctionalized graphene as a durable non-precious metal catalyst with enhanced ORR activity,

(2013) Shu Jiang et al.   Journal of Materials Chemistry A

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Efficient Synthesis of Heteroatom (N or S)-Doped Graphene Based on Ultrathin Graphene Oxide-Porous Silica Sheets for Oxygen Reduction Reactions

(2012) Shubin Yang et al.   ADVANCED FUNCTIONAL MATERIALS

An ab initio study of surface electrochemical disproportionation: The case of a water monolayer adsorbed on a Pd(111) surface

(2012) Jean-Sébastien Filhol et al.   CATALYSIS TODAY

New cubic perovskites for one- and two-photon water splitting using the computational materials repository

(2012) Ivano E. Castelli et al.   Energy & Environmental Science

First principles high throughput screening of oxynitrides for water-splitting photocatalysts

(2012) Yabi Wu et al.   Energy & Environmental Science

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL PHYSICS

Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts

(2012) Andrew A. Peterson et al.   Journal of Physical Chemistry Letters

First-principles prediction of charge mobility in carbon and organic nanomaterials

(2012) Jinyang Xi et al.   Nanoscale

Visualizing Gas Molecules Interacting with Supported Nanoparticulate Catalysts at Reaction Conditions

(2012) H. Yoshida et al.   SCIENCE

Polymeric Graphitic Carbon Nitride as a Heterogeneous Organocatalyst: From Photochemistry to Multipurpose Catalysis to Sustainable Chemistry

(2011) Yong Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Single-Layer Semiconducting Nanosheets: High-Yield Preparation and Device Fabrication

(2011) Zhiyuan Zeng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational screening of perovskite metal oxides for optimal solar light capture

(2011) Ivano E. Castelli et al.   Energy & Environmental Science

Synthesis of boron doped graphene for oxygen reduction reaction in fuel cells

(2011) Zhen-Huan Sheng et al.   JOURNAL OF MATERIALS CHEMISTRY

Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration

(2011) Saulius Gražulis et al.   NUCLEIC ACIDS RESEARCH

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles

(2011) J. Suntivich et al.   SCIENCE

Challenges in the first-principles description of reactions in electrocatalysis

(2010) Sebastian Schnur et al.   CATALYSIS TODAY

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

(2010) Andrew A. Peterson et al.   Energy & Environmental Science

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

(2010) Egill Skúlason et al.   Journal of Physical Chemistry C

“White Graphenes”: Boron Nitride Nanoribbons via Boron Nitride Nanotube Unwrapping

(2010) Haibo Zeng et al.   NANO LETTERS

Emerging Photoluminescence in Monolayer MoS2

(2010) Andrea Splendiani et al.   NANO LETTERS

Atomically ThinMoS2: A New Direct-Gap Semiconductor

(2010) Kin Fai Mak et al.   PHYSICAL REVIEW LETTERS

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Fabrication of a Freestanding Boron Nitride Single Layer and Its Defect Assignments

(2009) Chuanhong Jin et al.   PHYSICAL REVIEW LETTERS

Oxidation and Photo-Oxidation of Water on TiO2 Surface

(2008) Á. Valdés et al.   Journal of Physical Chemistry C

A metal-free polymeric photocatalyst for hydrogen production from water under visible light

(2008) Xinchen Wang et al.   NATURE MATERIALS