Related references
Note: Only part of the references are listed.MXene Quantum Dots/Copper Nanocomposites for Synergistically Enhanced N2 Electroreduction
Yonghua Cheng et al.
ENERGY & ENVIRONMENTAL MATERIALS (2023)
Interfacial Microextraction Boosting Nitrogen Feed for Efficient Ambient Ammonia Synthesis in Aqueous Electrolyte
Xiaowei Shen et al.
ADVANCED FUNCTIONAL MATERIALS (2022)
Extreme Environmental Thermal Shock Induced Dislocation-Rich Pt Nanoparticles Boosting Hydrogen Evolution Reaction
Siliang Liu et al.
ADVANCED MATERIALS (2022)
Nanoconfinement Engineering over Hollow Multi-Shell Structured Copper towards Efficient Electrocatalytical C-C coupling
Chunxiao Liu et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2022)
Metal-free BN quantum dots/graphitic C3N4 heterostructure for nitrogen reduction reaction
Qingqing Li et al.
JOURNAL OF COLLOID AND INTERFACE SCIENCE (2022)
Interfacial Water Enrichment and Reorientation on Pt/C Catalysts Induced by Metal Oxides Participation for Boosting the Hydrogen Evolution Reaction
Mingming Deng et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)
The Role of Cation Acidity on the Competition between Hydrogen Evolution and CO2 Reduction on Gold Electrodes
Mariana C. O. Monteiro et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)
Sulfur-deficient Bi2S3-x synergistically coupling Ti3C2Tx-MXene for boosting electrocatalytic N2 reduction
Yaojing Luo et al.
NANO RESEARCH (2022)
Understanding Synthesis and Structural Variation of Nanomaterials Through In Situ/Operando XAS and SAXS
Lingzhe Fang et al.
SMALL (2022)
Unveiling the Synergy of O-Vacancy and Heterostructure over MoO3-x/MXene for N2 Electroreduction to NH3
Ke Chu et al.
ADVANCED ENERGY MATERIALS (2022)
Amorphization engineered VSe2-x nanosheets with abundant Se-vacancies for enhanced N2 electroreduction
Yaojing Luo et al.
JOURNAL OF MATERIALS CHEMISTRY A (2022)
Interface hydrophobic tunnel engineering: A general strategy to boost electrochemical conversion of N2 to NH3
Cheng Du et al.
NANO ENERGY (2022)
Graphdiyne-Induced Iron Vacancy for Efficient Nitrogen Conversion
Yan Fang et al.
ADVANCED SCIENCE (2022)
High-Efficiency N2 Electroreduction Enabled by Se-Vacancy-Rich WSe2-x in Water-in-Salt Electrolytes
Peng Shen et al.
ACS NANO (2022)
PdFe Single-Atom Alloy Metallene for N2 Electroreduction
Xingchuan Li et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2022)
How computations accelerate electrocatalyst discovery
Chongyi Ling et al.
CHEM (2022)
Ultra-efficient N2 electroreduction achieved over a rhodium single-atom catalyst (Rh1/MnO2) in water-in-salt electrolyte
Peng Shen et al.
APPLIED CATALYSIS B-ENVIRONMENTAL (2022)
Active Surface Structure of SnO2 Catalysts for CO2 Reduction Revealed by Ab Initio Simulations
Clara Salvini et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2022)
Distorted spinel ferrite heterostructure triggered by alkaline earth metal substitution facilitates nitrogen localization and electrocatalytic reduction to ammonia
Yuzhuo Jiang et al.
CHEMICAL ENGINEERING JOURNAL (2022)
Design principles of hydrogen-evolution-suppressing single-atom catalysts for aqueous electrosynthesis
Pengfei Wang et al.
CHEM CATALYSIS (2022)
Solvent-mediated outer-sphere CO2 electro-reduction mechanism over the Ag111 surface
Vivek Sinha et al.
CHEMICAL SCIENCE (2022)
Electric-field promoted C-C coupling over Cu nanoneedles for CO2 electroreduction to C2 products
HuangJingWei Li et al.
CHINESE JOURNAL OF CATALYSIS (2022)
Altering the rate-determining step over cobalt single clusters leading to highly efficient ammonia synthesis
Sisi Liu et al.
NATIONAL SCIENCE REVIEW (2021)
Electric-field-driven electrochemical CO2 reduction of sharpened Sn/Cu catalysts
Wan Jae Dong et al.
APPLIED SURFACE SCIENCE (2021)
Single, double, and triple transition metal atoms embedded in defective V3C2O2 for nitrogen reduction reaction: A DFT study
Jin Wan et al.
APPLIED SURFACE SCIENCE (2021)
CO2 activation at Au(110)-water interfaces: An ab initio molecular dynamics study
Xueping Qin et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Biochar Nanocomposite Derived from Watermelon Peels for Electrocatalytic Hydrogen Production
Zhou Yang et al.
ACS OMEGA (2021)
Predicting New MXene-like Two-Dimensional Materials Pb2CO2 and Sn2CO2 as Potential Hydrogen Evolution Reaction Catalysts
Xiaomin Nie et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2021)
Electrochemical CO2 Reduction Reaction on 3d Transition Metal Single-Atom Catalysts Supported on Graphdiyne: A DFT Study
Tianfu Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2021)
Density functional theory study of nitrogen-doped graphene as a high-performance electrocatalyst for CO2RR
Anmin Liu et al.
APPLIED SURFACE SCIENCE (2021)
Surface Hydrides on Fe2P Electrocatalyst Reduce CO2 at Low Overpotential: Steering Selectivity to Ethylene Glycol
Karin U. D. Calvinho et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)
Enhanced Cuprophilic Interactions in Crystalline Catalysts Facilitate the Highly Selective Electroreduction of CO2 to CH4
Lei Zhang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)
An Investigation of Active Sites for electrochemical CO2 Reduction Reactions: From In Situ Characterization to Rational Design
Yuqin Zou et al.
ADVANCED SCIENCE (2021)
Operando XAS/SAXS: Guiding Design of Single-Atom and Subnanocluster Catalysts
Lingzhe Fang et al.
SMALL METHODS (2021)
In situ/operando vibrational spectroscopy for the investigation of advanced nanostructured electrocatalysts
Zhenzhu Xu et al.
COORDINATION CHEMISTRY REVIEWS (2021)
Synergistic Enhancement of Electrocatalytic Nitrogen Reduction Over Boron Nitride Quantum Dots Decorated Nb2CTx-MXene
Ke Chu et al.
SMALL (2021)
WS2 moire superlattices derived from mechanical flexibility for hydrogen evolution reaction
Lingbin Xie et al.
NATURE COMMUNICATIONS (2021)
Salting-out effect promoting highly efficient ambient ammonia synthesis
Mengfan Wang et al.
NATURE COMMUNICATIONS (2021)
In Situ Characterization for Boosting Electrocatalytic Carbon Dioxide Reduction
Xueying Cao et al.
SMALL METHODS (2021)
Two-dimensional materials for electrochemical CO2 reduction: materials, in situ/operando characterizations, and perspective
Zuolong Chen et al.
NANOSCALE (2021)
In Situ Electrocatalytic Infrared Spectroscopy for Dynamic Reactions
Hengjie Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2021)
Density functional theory studies of transition metal carbides and nitrides as electrocatalysts
Dong Tian et al.
CHEMICAL SOCIETY REVIEWS (2021)
Cation- and pH-Dependent Hydrogen Evolution and Oxidation Reaction Kinetics
Botao Huang et al.
JACS AU (2021)
CoS2 needle arrays induced a local pseudo-acidic environment for alkaline hydrogen evolution
Guozhu Chen et al.
NANOSCALE (2021)
Constructing an electron-rich interface over an Sb/Nb2CTx-MXene heterojunction for enhanced electrocatalytic nitrogen reduction
Xingchuan Li et al.
JOURNAL OF MATERIALS CHEMISTRY A (2021)
Modeling Electrified Pt(111)-Had/Water Interfaces from Ab Initio Molecular Dynamics
Jia-Bo Le et al.
JACS AU (2021)
Emerging dynamic structure of electrocatalysts unveiled by in situ X-ray diffraction/absorption spectroscopy
Yanping Zhu et al.
ENERGY & ENVIRONMENTAL SCIENCE (2021)
Proton selective adsorption on Pt-Ni nano-thorn array electrodes for superior hydrogen evolution activity
Adeela Nairan et al.
ENERGY & ENVIRONMENTAL SCIENCE (2021)
Atomic-Scale Intercalation of Graphene Layers into MoSe2 Nanoflower Sheets as a Highly Efficient Catalyst for Hydrogen Evolution Reaction
Dezhi Xiao et al.
ACS APPLIED MATERIALS & INTERFACES (2020)
Two-dimensional (2D)/2D Interface Engineering of a MoS2/C3N4 Heterostructure for Promoted Electrocatalytic Nitrogen Fixation
Ke Chu et al.
ACS APPLIED MATERIALS & INTERFACES (2020)
Se-Rich MoSe2 Nanosheets and Their Superior Electrocatalytic Performance for Hydrogen Evolution Reaction
Ik Seon Kwon et al.
ACS NANO (2020)
Transition Metal Nitrides as Promising Catalyst Supports for Tuning CO/H2 Syngas Production from Electrochemical CO2 Reduction
Yumeng Liu et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)
Multi-functional Mo-doping in MnO2 nanoflowers toward efficient and robust electrocatalytic nitrogen fixation
Ke Chu et al.
APPLIED CATALYSIS B-ENVIRONMENTAL (2020)
In Situ/Operando Studies for Designing Next-Generation Electrocatalysts
Yanping Zhu et al.
ACS ENERGY LETTERS (2020)
Accelerated discovery of CO2 electrocatalysts using active machine learning
Miao Zhong et al.
NATURE (2020)
Unveiling the Essential Nature of Lewis Basicity in Thermodynamically and Dynamically Promoted Nitrogen Fixation
Mengfan Wang et al.
ADVANCED FUNCTIONAL MATERIALS (2020)
Active Site Engineering in Porous Electrocatalysts
Hui Chen et al.
ADVANCED MATERIALS (2020)
An Artificial Electrode/Electrolyte Interface for CO2Electroreduction by Cation Surfactant Self-Assembly
Yang Zhong et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)
Nanostructured and Boron-Doped Diamond as an Electrocatalyst for Nitrogen Fixation
Bin Liu et al.
ACS ENERGY LETTERS (2020)
Atomically embedded asymmetrical dual-metal dimers on N-doped graphene for ultra-efficient nitrogen reduction reaction
Tianwei He et al.
JOURNAL OF CATALYSIS (2020)
Transition-Metal Phosphides: Activity Origin, Energy-Related Electrocatalysis Applications, and Synthetic Strategies
Zonghua Pu et al.
ADVANCED FUNCTIONAL MATERIALS (2020)
A Surface-Strained and Geometry-Tailored Nanoreactor that Promotes Ammonia Electrosynthesis
Panpan Li et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)
CO2 thermoreduction to methanol on the MoS2 supported single Co atom catalyst: A DFT study
Zhansheng Lu et al.
APPLIED SURFACE SCIENCE (2020)
Defect-rich engineering and F dopant Co-modulated NiO hollow dendritic skeleton as a self-supported electrode for high-current density hydrogen evolution reaction
Fan Zhang et al.
CHEMICAL ENGINEERING JOURNAL (2020)
Computational screening of homo and hetero transition metal dimer catalysts for reduction of CO2 to C2 products with high activity and low limiting potential
Dachang Chen et al.
JOURNAL OF MATERIALS CHEMISTRY A (2020)
In situX-ray diffraction and X-ray absorption spectroscopy of electrocatalysts for energy conversion reactions
Chia-Jui Chang et al.
JOURNAL OF MATERIALS CHEMISTRY A (2020)
Theoretical screening of efficient single-atom catalysts for nitrogen fixation based on a defective BN monolayer
Zuju Ma et al.
NANOSCALE (2020)
Activating VS2basal planes for enhanced NRR electrocatalysis: the synergistic role of S-vacancies and B dopants
Qingqing Li et al.
JOURNAL OF MATERIALS CHEMISTRY A (2020)
A DFT screening of single transition atoms supported on MoS2 as highly efficient electrocatalysts for the nitrogen reduction reaction
Xingwu Zhai et al.
NANOSCALE (2020)
Single-atom transition metals supported on black phosphorene for electrochemical nitrogen reduction
Kang Liu et al.
NANOSCALE (2020)
Two-dimensional π-conjugated metal-organic nanosheets as single-atom catalysts for the hydrogen evolution reaction
Yujin Ji et al.
NANOSCALE (2019)
Rational design of three-phase interfaces for electrocatalysis
Yuqing Wang et al.
NANO RESEARCH (2019)
General Review on the Components and Parameters of Photoelectrochemical System for CO2 Reduction with in Situ Analysis
Amol U. Pawar et al.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2019)
Electrocatalysis at Organic-Metal Interfaces: Identification of Structure-Reactivity Relationships for CO2 Reduction at Modified Cu Surfaces
Aya K. Buckley et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Understanding the Roadmap for Electrochemical Reduction of CO2 to Multi-Carbon Oxygenates and Hydrocarbons on Copper-Based Catalysts
Yao Zheng et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Molecular electrocatalysts can mediate fast, selective CO2 reduction in a flow cell
Shaoxuan Ren et al.
SCIENCE (2019)
Facilitating nitrogen accessibility to boron-rich covalent organic frameworks via electrochemical excitation for efficient nitrogen fixation
Sisi Liu et al.
NATURE COMMUNICATIONS (2019)
Guiding Principles for Designing Highly Efficient Metal-Free Carbon Catalysts
Lipeng Zhang et al.
ADVANCED MATERIALS (2019)
Enhanced Electroreduction of Carbon Dioxide to Methanol Using Zinc Dendrites Pulse-Deposited on Silver Foam
Qi Hang Low et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)
Over 56.55% Faradaic efficiency of ambient ammonia synthesis enabled by positively shifting the reaction potential
Mengfan Wang et al.
NATURE COMMUNICATIONS (2019)
A Water-Soluble Cu Complex as Molecular Catalyst for Electrocatalytic CO2 Reduction on Graphene-Based Electrodes
Jiong Wang et al.
ADVANCED ENERGY MATERIALS (2019)
Proposal of a stable B3S nanosheet as an efficient hydrogen evolution catalyst
Hong Wu et al.
JOURNAL OF MATERIALS CHEMISTRY A (2019)
Systematic exploration of N,C coordination effects on the ORR performance of Mn-Nx doped graphene catalysts based on DFT calculations
Guangqi Zhu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Defect engineering in earth-abundant electrocatalysts for CO2 and N2 reduction
Qichen Wang et al.
ENERGY & ENVIRONMENTAL SCIENCE (2019)
A General Two-Step Strategy-Based High-Throughput Screening of Single Atom Catalysts for Nitrogen Fixation
Chongyi Ling et al.
SMALL METHODS (2019)
Ambient electrocatalytic nitrogen reduction on a MoO2/graphene hybrid: experimental and DFT studies
Jing Wang et al.
CATALYSIS SCIENCE & TECHNOLOGY (2019)
Promoting nitrogen electroreduction to ammonia with bismuth nanocrystals and potassium cations in water
Yu-Chen Hao et al.
NATURE CATALYSIS (2019)
Modeling of Electrocatalytic Dinitrogen Reduction on Microstructured Electrodes
Shengtoo Lu et al.
SMALL METHODS (2019)
FeP3 monolayer as a high-efficiency catalyst for hydrogen evolution reaction
Shuang Zheng et al.
JOURNAL OF MATERIALS CHEMISTRY A (2019)
Challenges and prospects in the catalysis of electroreduction of nitrogen to ammonia
Bryan H. R. Suryanto et al.
NATURE CATALYSIS (2019)
Electron distribution tuning of fluorine-doped carbon for ammonia electrosynthesis
Di Yuan et al.
JOURNAL OF MATERIALS CHEMISTRY A (2019)
PdP2 nanoparticles-reduced graphene oxide for electrocatalytic N2 conversion to NH3 under ambient conditions
Hongtao Xie et al.
JOURNAL OF MATERIALS CHEMISTRY A (2019)
Understanding electro-catalysis by using density functional theory
Z. W. Chen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Conversion of dinitrogen to ammonia on Ru atoms supported on boron sheets: a DFT study
Chuangwei Liu et al.
JOURNAL OF MATERIALS CHEMISTRY A (2019)
From Two-Phase to Three-Phase: The New Electrochemical Interface by Oxide Electrocatalysts
Zhichuan J. Xu
NANO-MICRO LETTERS (2018)
From Two-Phase to Three-Phase: The New Electrochemical Interface by Oxide Electrocatalysts
Zhichuan J. Xu
NANO-MICRO LETTERS (2018)
Multiscale Principles To Boost Reactivity in Gas-Involving Energy Electrocatalysis
Cheng Tang et al.
ACCOUNTS OF CHEMICAL RESEARCH (2018)
pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)-Water Interface
Francesco Ambrosio et al.
ACS APPLIED MATERIALS & INTERFACES (2018)
Self-Supported Ternary Ni-S-Se Nanorod Arrays as Highly Active Electrocatalyst for Hydrogen Generation in Both Acidic and Basic Media: Experimental Investigation and DFT Calculation
Huijie Meng et al.
ACS APPLIED MATERIALS & INTERFACES (2018)
Defining a Materials Database for the Design of Copper Binary Alloy Catalysts for Electrochemical CO2 Conversion
Chan Woo Lee et al.
ADVANCED MATERIALS (2018)
Unlocking the door to highly active ORR catalysts for PEMFC applications: polyhedron-engineered Pt-based nanocrystals
Yan-Jie Wang et al.
ENERGY & ENVIRONMENTAL SCIENCE (2018)
Atomistic Elucidation of Sorption Processes in Hydrogen Evolution Reaction on a van der Waals Heterostructure
Sumit Bawari et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Self-Interaction Error in Density Functional Theory: An Appraisal
Junwei Lucas Bao et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH
Tao Cheng et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)
Heterostructures of MXenes and N-doped graphene as highly active bifunctional electrocatalysts
Si Zhou et al.
NANOSCALE (2018)
DFT insights into oxygen vacancy formation and CH4 activation over CeO2 surfaces modified by transition metals (Fe, Co and Ni)
Dong Tian et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Topotactic Engineering of Ultrathin 2D Nonlayered Nickel Selenides for Full Water Electrolysis
Hao Wu et al.
ADVANCED ENERGY MATERIALS (2018)
Achieving highly efficient electrocatalytic oxygen evolution with ultrathin 2D Fe-doped nickel thiophosphate nanosheets
Qinghua Liang et al.
NANO ENERGY (2018)
High-performance artificial nitrogen fixation at ambient conditions using a metal-free electrocatalyst
Weibin Qiu et al.
NATURE COMMUNICATIONS (2018)
Design of Dual-Modified MoS2 with Nanoporous Ni and Graphene as Efficient Catalysts for the Hydrogen Evolution Reaction
Li Xin Chen et al.
ACS CATALYSIS (2018)
Orbital Interactions in Bi-Sn Bimetallic Electrocatalysts for Highly Selective Electrochemical CO2 Reduction toward Formate Production
Guobin Wen et al.
ADVANCED ENERGY MATERIALS (2018)
Stepped surface-rich copper fiber felt as an efficient electrocatalyst for the CO2RR to formate
Sibo Shen et al.
JOURNAL OF MATERIALS CHEMISTRY A (2018)
Structural Self-Reconstruction of Catalysts in Electrocatalysis
Hongliang Jiang et al.
ACCOUNTS OF CHEMICAL RESEARCH (2018)
What Should We Make with CO2 and How Can We Make It?
Oleksandr S. Bushuyev et al.
JOULE (2018)
Efficient electrocatalytic CO2 reduction on a three-phase interface
Jun Li et al.
NATURE CATALYSIS (2018)
Electrocatalytic Alloys for CO2 Reduction
Jingfu He et al.
CHEMSUSCHEM (2018)
The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface
Yuan Ping et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Atomistic Mechanisms Underlying Selectivities in C1 and C2 Products from Electrochemical Reduction of CO on Cu(111)
Hai Xiao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Electrochemical reduction of CO2 to synthesis gas with controlled CO/H2 ratios
Wenchao Sheng et al.
ENERGY & ENVIRONMENTAL SCIENCE (2017)
Perspective: Dissipative particle dynamics
Pep Espanol et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Enhancing CO2 Electroreduction with the Metal-Oxide Interface
Dunfeng Gao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Conductive Tungsten Oxide Nanosheets for Highly Efficient Hydrogen Evolution
Tingting Zheng et al.
NANO LETTERS (2017)
Microscopic dynamics of charge separation at the aqueous electrochemical interface
John A. Kattirtzi et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)
Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K
Tao Cheng et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)
Anionic Regulated NiFe (Oxy)Sulfide Electrocatalysts for Water Oxidation
Bo-Quan Li et al.
SMALL (2017)
Precise tuning in platinum-nickel/ nickel sulfide interface nanowires for synergistic hydrogen evolution catalysis
Pengtang Wang et al.
NATURE COMMUNICATIONS (2017)
Enhancing Electrocatalytic Activity for Hydrogen Evolution by Strongly Coupled Molybdenum Nitride@Nitrogen-Doped Carbon Porous Nano-Octahedrons
Yanping Zhu et al.
ACS CATALYSIS (2017)
Electrochemical CO2 Reduction: A Classification Problem
Alexander Bagger et al.
CHEMPHYSCHEM (2017)
Promotion of Electrocatalytic Hydrogen Evolution Reaction on Nitrogen-Doped Carbon Nanosheets with Secondary Heteroatoms
Konggang Qu et al.
ACS NANO (2017)
In Situ Exfoliated, Edge-Rich, Oxygen-Functionalized Graphene from Carbon Fibers for Oxygen Electrocatalysis
Zhijuan Liu et al.
ADVANCED MATERIALS (2017)
Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists
Eric Bremond et al.
ACCOUNTS OF CHEMICAL RESEARCH (2016)
Potential Dependence of Electrochemical Barriers from ab Initio Calculations
Karen Chant et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water
Tao Cheng et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Enhanced electrocatalytic CO2 reduction via field-induced reagent concentration
Min Liu et al.
NATURE (2016)
How Doped MoS2 Breaks Transition-Metal Scaling Relations for CO2 Electrochemical Reduction
Xin Hong et al.
ACS CATALYSIS (2016)
Concave Rhombic Dodecahedral Au Nanocatalyst with Multiple High-Index Facets for CO2 Reduction
Hye-Eun Lee et al.
ACS NANO (2015)
MoS2/Graphene Composite Anodes with Enhanced Performance for Sodium-Ion Batteries: The Role of the Two-Dimensional Heterointerface
Xiuqiang Xie et al.
ADVANCED FUNCTIONAL MATERIALS (2015)
Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
Yan Jiao et al.
CHEMICAL SOCIETY REVIEWS (2015)
Water Exchange at a Hydrated Platinum Electrode is Rare and Collective
David T. Limmer et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Electrochemical Barriers Made Simple
Karen Chan et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Machine-Learning-Augmented Chemisorption Model for CO2 Electroreduction Catalyst Screening
Xianfeng Ma et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals
Wei Liu et al.
PHYSICAL REVIEW LETTERS (2015)
van der Waals forces in density functional theory: a review of the vdW-DF method
Kristian Berland et al.
REPORTS ON PROGRESS IN PHYSICS (2015)
Advancing the Electrochemistry of the Hydrogen-Evolution Reaction through Combining Experiment and Theory
Yao Zheng et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)
Mimetic finite difference method
Konstantin Lipnikov et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2014)
Electronic Structure Effects in Transition Metal Surface Chemistry
A. Vojvodic et al.
TOPICS IN CATALYSIS (2014)
Catalyzing the Hydrogen Evolution Reaction (HER) with Molybdenum Sulfide Nanomaterials
Jesse D. Benck et al.
ACS CATALYSIS (2014)
Trends in the Hydrogen Evolution Activity of Metal Carbide Catalysts
Ronald Michalsky et al.
ACS CATALYSIS (2014)
Double-hybrid density functionals
Lars Goerigk et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Site-specific catalytic activity in exfoliated MoS2 single-layer polytypes for hydrogen evolution: basal plane and edges
Xiao-Li Fan et al.
JOURNAL OF MATERIALS CHEMISTRY A (2014)
Doping carbons beyond nitrogen: an overview of advanced heteroatom doped carbons with boron, sulphur and phosphorus for energy applications
Jens Peter Paraknowitsch et al.
ENERGY & ENVIRONMENTAL SCIENCE (2013)
Application of poly (p-phenylene oxide) as blocking layer to reduce self-discharge in supercapacitors
Tete Tevi et al.
JOURNAL OF POWER SOURCES (2013)
Modelling electrified interfaces in quantum chemistry: constant charge vs. constant potential
Udo Benedikt et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic
David T. Limmer et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)
A review of energy sources and energy management system in electric vehicles
Siang Fui Tie et al.
RENEWABLE & SUSTAINABLE ENERGY REVIEWS (2013)
Adsorption of ammonia on vanadium-antimony mixed oxides
Hernan Seitz et al.
APPLIED SURFACE SCIENCE (2012)
Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts
Andrew A. Peterson et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Opportunities and challenges for a sustainable energy future
Steven Chu et al.
NATURE (2012)
A theoretical evaluation of possible transition metal electro-catalysts for N-2 reduction
Egill Skulason et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Atomic charges from IR intensity parameters: theory, implementation and application
Alberto Milani et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
Finite Size Effects in Chemical Bonding: From Small Clusters to Solids
J. Kleis et al.
CATALYSIS LETTERS (2011)
Gabedit-A Graphical User Interface for Computational Chemistry Softwares
Abdul-Rahman Allouche
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Polyelectrolyte Functionalized Carbon Nanotubes as Efficient Metal-free Electrocatalysts for Oxygen Reduction
Shuangyin Wang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
Andrew A. Peterson et al.
ENERGY & ENVIRONMENTAL SCIENCE (2010)
Nonlocal van der Waals density functional: The simpler the better
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
Aleksandr V. Marenich et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Towards the computational design of solid catalysts
J. K. Norskov et al.
NATURE CHEMISTRY (2009)
The nature of the active site in heterogeneous metal catalysis
Jens K. Norskov et al.
CHEMICAL SOCIETY REVIEWS (2008)
Iterative multiscale finite-volume method
Hadi Hajibeygi et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2008)
DFT study of methanol adsorption and dissociation on β-Mo2C(001)
C. Pistonesi et al.
SURFACE SCIENCE (2008)
Direct molecular dynamics and density-functional theoretical study of the electrochemical hydrogen oxidation reaction and underpotential deposition of H on Pt(111)
Yasuyuki Ishikawa et al.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2007)
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
Tobias Schwabe et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Identification of active edge sites for electrochemical H2 evolution from MoS2 nanocatalysts
Thomas F. Jaramillo et al.
SCIENCE (2007)
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
Jeff Greeley et al.
NATURE MATERIALS (2006)
Powering the planet: Chemical challenges in solar energy utilization
Nathan S. Lewis et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2006)
Molecular dynamics study of translational and rotational diffusion in liquid ortho-terphenyl
RJ Berry et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
The electron localization function (ELF) and its relatives: interpretations and difficulties
A Savin
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2005)
Biornimetic hydrogen evolution:: MoS2 nanoparticles as catalyst for hydrogen evolution
B Hinnemann et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
Y Zhao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Trends in the exchange current for hydrogen evolution
JK Norskov et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2005)
Methods for multiphase computational fluid dynamics
BGM van Wachem et al.
CHEMICAL ENGINEERING JOURNAL (2003)
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)