Related references
Note: Only part of the references are listed.Modeling Hydrogen and Oxygen Evolution Reactions on Single Atom Catalysts with Density Functional Theory: Role of the Functional
Ilaria Barlocco et al.
ADVANCED THEORY AND SIMULATIONS (2023)
Supports promote single-atom catalysts toward advanced electrocatalysis
Hui Xu et al.
COORDINATION CHEMISTRY REVIEWS (2022)
Azide-Alkyne Click Chemistry over a Heterogeneous Copper-Based Single-Atom Catalyst
Gianvito Vile et al.
ACS CATALYSIS (2022)
Universal Principles for the Rational Design of Single Atom Electrocatalysts? Handle with Care
Giovanni Di Liberto et al.
ACS CATALYSIS (2022)
Single Atom Catalysts: What Matters Most, the Active Site or The Surrounding?
Giovanni Di Liberto et al.
CHEMCATCHEM (2022)
pH Dependence of MgO, TiO2, and ?-Al2O3 Surface Chemistry from First Principles
Giovanni Di Liberto et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2022)
Superoxo and Peroxo Complexes on Single-Atom Catalysts: Impact on the Oxygen Evolution Reaction
Luis A. Cipriano et al.
ACS CATALYSIS (2022)
Machine learning for design principles for single atom catalysts towards electrochemical reactions
Mohsen Tamtaji et al.
JOURNAL OF MATERIALS CHEMISTRY A (2022)
Interfacing single-atom catalysis with continuous-flow organic electrosynthesis
Mark A. Bajada et al.
CHEMICAL SOCIETY REVIEWS (2022)
Challenges of modeling nanostructured materials for photocatalytic water splitting
Bipasa Samanta et al.
CHEMICAL SOCIETY REVIEWS (2022)
Confining isolated atoms and clusters in crystalline porous materials for catalysis
Lichen Liu et al.
NATURE REVIEWS MATERIALS (2021)
Computational Methods in Heterogeneous Catalysis
Benjamin W. J. Chen et al.
CHEMICAL REVIEWS (2021)
Role of Dihydride and Dihydrogen Complexes in Hydrogen Evolution Reaction on Single-Atom Catalysts
Giovanni Di Liberto et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)
Operando Surface Spectroscopy and Microscopy during Catalytic Reactions: From Clusters via Nanoparticles to Meso-Scale Aggregates
Guenther Rupprechter
SMALL (2021)
Coordination tailoring of Cu single sites on C3N4 realizes selective CO2 hydrogenation at low temperature
Tang Yang et al.
NATURE COMMUNICATIONS (2021)
Machine-learning-accelerated discovery of single-atom catalysts based on bidirectional activation mechanism
Zhi Wen Chen et al.
CHEM CATALYSIS (2021)
Direct measurement and modeling of spontaneous charge migration across anatase-brookite nanoheterojunctions
Leonardo Lo Presti et al.
JOURNAL OF MATERIALS CHEMISTRY A (2021)
The Comparison between Single Atom Catalysis and Surface Organometallic Catalysis
Manoja K. Samantaray et al.
CHEMICAL REVIEWS (2020)
On the Real Nature of Rh Single-Atom Catalysts Dispersed on the ZrO2 Surface
Thang Ho Viet et al.
CHEMCATCHEM (2020)
Unveiling the Active Structure of Single Nickel Atom Catalysis: Critical Roles of Charge Capacity and Hydrogen Bonding
Xunhua Zhao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)
Cobalt Single-Atom Catalysts with High Stability for Selective Dehydrogenation of Formic Acid
Xiang Li et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)
Unconventional Oxygen Reduction Reaction Mechanism and Scaling Relation on Single-Atom Catalysts
Lixiang Zhong et al.
ACS CATALYSIS (2020)
Modulating the local coordination environment of single-atom catalysts for enhanced catalytic performance
Xinyuan Li et al.
NANO RESEARCH (2020)
Multiscale electrostatic embedding simulations for modeling structure and dynamics of molecules in solution: A tutorial review
Asmus O. Dohn
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2020)
Rational design of transition metal single-atom electrocatalysts: a simulation-based, machine learning-accelerated study
Lianping Wu et al.
JOURNAL OF MATERIALS CHEMISTRY A (2020)
Quantum confinement in group III-V semiconductor 2D nanostructures
Luis A. Cipriano et al.
NANOSCALE (2020)
Reductant composition influences the coordination of atomically dispersed Rh on anatase TiO2
Chithra Asokan et al.
CATALYSIS SCIENCE & TECHNOLOGY (2020)
Machine learning-based high throughput screening for nitrogen fixation on boron-doped single atom catalysts
Mohammad Zafari et al.
JOURNAL OF MATERIALS CHEMISTRY A (2020)
Solvation effects on DFT predictions of ORR activity on metal surfaces
Qiang Zhang et al.
CATALYSIS TODAY (2019)
Single-Atom Catalysis: How Structure Influences Catalytic Performance
Gareth S. Parkinson
CATALYSIS LETTERS (2019)
Affordable Estimation of Solvation Contributions to the Adsorption Energies of Oxygenates on Metal Nanoparticles
Federico Calle-Vallejo et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Nature of Atomically Dispersed Ru on Anatase TiO2: Revisiting Old Data Based on DFT Calculations
Ho Viet Thang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Rational Design of Graphene-Supported Single Atom Catalysts for Hydrogen Evolution Reaction
Md Delowar Hossain et al.
ADVANCED ENERGY MATERIALS (2019)
Machine Learning for Computational Heterogeneous Catalysis
Philomena Schlexer Lamoureux et al.
CHEMCATCHEM (2019)
Structural evolution of atomically dispersed Pt catalysts dictates reactivity
Leo DeRita et al.
NATURE MATERIALS (2019)
Dynamic charge and oxidation state of Pt/CeO2 single-atom catalysts
Nathan Daelman et al.
NATURE MATERIALS (2019)
Understanding Active Sites in Pyrolyzed Fe-N-C Catalysts for Fuel Cell Cathodes by Bridging Density Functional Theory Calculations and 57Fe Mossbauer Spectroscopy
Tzonka Mineva et al.
ACS CATALYSIS (2019)
Band Gap of 3D Metal Oxides and Quasi-2D Materials from Hybrid Density Functional Theory: Are Dielectric-Dependent Functionals Superior?
Tilak Das et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Rh single atoms on TiO2 dynamically respond to reaction conditions by adapting their site
Yan Tang et al.
NATURE COMMUNICATIONS (2019)
Elementary kinetics of nitrogen electroreduction on Fe surfaces
Sharad Maheshwari et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials
Marko M. Melander et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
The hydrogen evolution reaction: from material to interfacial descriptors
Nicolas Dubouis et al.
CHEMICAL SCIENCE (2019)
Quick-start guide for first-principles modelling of semiconductor interfaces
Ji-Sang Park et al.
JOURNAL OF PHYSICS-ENERGY (2019)
Computational Screening of Efficient Single-Atom Catalysts Based on Graphitic Carbon Nitride (g-C3N4) for Nitrogen Electroreduction
Zhe Chen et al.
SMALL METHODS (2019)
Nature of Sintering-Resistant, Single-Atom Ru Species Dispersed on Zirconia-Based Catalysts: A DFT and FTIR Study of CO Adsorption
Ho Viet Thang et al.
CHEMCATCHEM (2018)
Divide-and-conquer semiclassical molecular dynamics: An application to water clusters
Giovanni Di Liberto et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Oxygen Evolution Reaction Kinetic Barriers on Nitrogen-Doped Carbon Nanotubes
Lauri Partanen 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)
Jack Halpern (1925-2018): Pioneer of homogeneous catalysis
John E. Bercaw
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2018)
Effect of pH on the Activity of Platinum Group Metal-Free Catalysts in Oxygen Reduction Reaction
Santiago Rojas-Carbonell et al.
ACS CATALYSIS (2018)
Single-Atom Catalysts for Electrochemical Water Splitting
Chengzhou Zhu et al.
ACS ENERGY LETTERS (2018)
Heterogeneous single-atom catalysis
Aiqin Wang et al.
NATURE REVIEWS CHEMISTRY (2018)
Nature of stable single atom Pt catalysts dispersed on anatase TiO2
Ho Viet Thang et al.
JOURNAL OF CATALYSIS (2018)
First-Principles Modeling in Heterogeneous Electrocatalysis
Dominic R. Alfonso et al.
CATALYSTS (2018)
Theoretical Approaches to Describing the Oxygen Reduction Reaction Activity of Single-Atom Catalysts
Anjli M. Patel et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Mechanism of Oxygen Reduction Reaction on Transition Metal-Nitrogen-Carbon Catalysts: Establishing the Role of Nitrogen-containing Active Sites
Yechuan Chen et al.
ACS APPLIED ENERGY MATERIALS (2018)
Understanding PGM-free catalysts by linking density functional theory calculations and structural analysis: Perspectives and challenges
Ivana Matanovic et al.
CURRENT OPINION IN ELECTROCHEMISTRY (2018)
Bridging homogeneous and heterogeneous catalysis by heterogeneous single-metal-site catalysts
Xinjiang Cui et al.
NATURE CATALYSIS (2018)
Alignment of Redox Levels at Semiconductor-Water Interfaces
Zhendong Guo et al.
CHEMISTRY OF MATERIALS (2018)
Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics
Assil Bouzid et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Predicting Core Level Binding Energies Shifts: Suitability of the Projector Augmented Wave Approach as Implemented in VASP
Noelia Pueyo Bellafont et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
Oxygen Binding to Active Sites of Fe-N-C ORR Electrocatalysts Observed by Ambient-Pressure XPS
Kateryna Artyushkova et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Surface Structure of TiO2 Rutile (011) Exposed to Liquid Water
Jan Balajka et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
On the Charge State of Titanium in Titanium Dioxide
Daniel Koch et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Microbial fuel cells: From fundamentals to applications. A review
Carlo Santoro et al.
JOURNAL OF POWER SOURCES (2017)
Toward Rational Design of Oxide-Supported Single-Atom Catalysts: Atomic Dispersion of Gold on Ceria
Jin-Cheng Liu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Influence of surface hydroxylation on the Ru atom diffusion on the ZrO2(101) surface: A DFT study
Sergio Tosoni et al.
SURFACE SCIENCE (2017)
A simple method to approximate electrode potential-dependent activation energies using density functional theory
Sneha A. Akhade et al.
CATALYSIS TODAY (2017)
Water at Interfaces
E. Bjornehohn et al.
CHEMICAL REVIEWS (2016)
Surface Organometallic and Coordination Chemistry toward Single-Site Heterogeneous Catalysts: Strategies, Methods, Structures, and Activities
Christophe Coperet et al.
CHEMICAL REVIEWS (2016)
Core Level Shifts of Hydrogenated Pyridinic and Pyrrolic Nitrogen in the Nitrogen-Containing Graphene-Based Electrocatalysts: In-Plane vs Edge Defects
Ivana Matanovic et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Electrochemical and Computational Study of Oxygen Reduction Reaction on Nonprecious Transition Metal/Nitrogen Doped Carbon Nanofibers in Acid Medium
Kexi Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Potential Dependence of Electrochemical Barriers from ab Initio Calculations
Karen Chant et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Identification of Possible Pathways for C-C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model
Jason D. Goodpaster et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
ZrO2 Is Preferred over TiO2 as Support for the Ru-Catalyzed Hydrogenation of Levulinic Acid to γ-Valerolactone
Jamal Ftouni et al.
ACS CATALYSIS (2016)
Spectroscopic insights into the nature of active sites in iron-nitrogen-carbon electrocatalysts for oxygen reduction in acid
Qingying Jia et al.
NANO ENERGY (2016)
Linking structure to function: The search for active sites in non-platinum group metal oxygen reduction reaction catalysts
Edward F. Holby et al.
NANO ENERGY (2016)
Oxidation State, A Long-Standing Issue!
Pavel Karen
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)
A DFT Study of the Reactivity of Anatase TiO2 and Tetragonal ZrO2 Stepped Surfaces Compared to the Regular (101) Terraces
Sergio Tosoni et al.
CHEMPHYSCHEM (2015)
Water-assisted proton delivery and removal in bio-inspired hydrogen production catalysts
Ming-Hsun Ho et al.
DALTON TRANSACTIONS (2015)
Visible-light driven heterojunction photocatalysts for water splitting - a critical review
Savio J. A. Moniz et al.
ENERGY & ENVIRONMENTAL SCIENCE (2015)
Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene
Mara Pilar de Lara-Castells et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Ab Initio Electrochemistry: Exploring the Hydrogen Evolution Reaction on Carbon Nanotubes
Nico Holmberg et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Electrochemical Barriers Made Simple
Karen Chan et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Computational and experimental evidence for a new TM-N-3/C moiety family in non-PGM electrocatalysts
Sadia Kabir et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against GW band structure calculations and experiments
Matteo Gerosa et al.
PHYSICAL REVIEW B (2015)
Anion-exchange membranes in electrochemical energy systems
John R. Varcoe et al.
ENERGY & ENVIRONMENTAL SCIENCE (2014)
Hubbard-Corrected DFT Energy Functionals: The LDA + U Description of Correlated Systems
Burak Himmetoglu et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2014)
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
Kiran Mathew et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Perspective: Fifty years of density-functional theory in chemical physics
Axel D. Becke
JOURNAL OF CHEMICAL PHYSICS (2014)
A density functional theory study of oxygen reduction reaction on non-PGM Fe-N-x-C electrocatalysts
Shyam Kattel et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
The calculations of excited-state properties with Time-Dependent Density Functional Theory
Carlo Adamo et al.
CHEMICAL SOCIETY REVIEWS (2013)
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems
Alexey V. Akimov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Catalytic activity of Co-N-x/C electrocatalysts for oxygen reduction reaction: a density functional theory study
Shyam Kattel et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Oxygen Electroreduction Activity and X-Ray Photoelectron Spectroscopy of Platinum and Early Transition Metal Alloys
Ifan E. L. Stephens et al.
CHEMCATCHEM (2012)
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
Peter G. Szalay et al.
CHEMICAL REVIEWS (2012)
Challenges for Density Functional Theory
Aron J. Cohen et al.
CHEMICAL REVIEWS (2012)
Perspective on density functional theory
Kieron Burke
JOURNAL OF CHEMICAL PHYSICS (2012)
A molecular perspective of water at metal interfaces
Javier Carrasco et al.
NATURE MATERIALS (2012)
Polarizable continuum model
Benedetta Mennucci
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
Isabela C. Man et al.
CHEMCATCHEM (2011)
DFT plus U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs
M. E. Arroyo-de Dompablo et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Bulk and Surface Polarons in Photoexcited Anatase TiO2
Cristiana Di Valentin et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Single-atom catalysis of CO oxidation using Pt1/FeOx
Botao Qiao et al.
NATURE CHEMISTRY (2011)
Catalysis and Surface Organometallic Chemistry: A View from Theory and Simulations
Philippe Sautet et al.
CHEMICAL REVIEWS (2010)
Approaching nanoscale oxides: models and theoretical methods
Stefan T. Bromley et al.
CHEMICAL SOCIETY REVIEWS (2009)
Towards the computational design of solid catalysts
J. K. Norskov et al.
NATURE CHEMISTRY (2009)
Density functionals with broad applicability in chemistry
Yan Zhao et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
Modeling the electrified solid-liquid interface
Jan Rossmeisl et al.
CHEMICAL PHYSICS LETTERS (2008)
QM/MM methods in inorganic chemistry
Carles Bo et al.
DALTON TRANSACTIONS (2008)
Density functional calculations of nanoscale conductance
Max Koentopp et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2008)
A DFT+U description of oxygen vacancies at the TiO2 rutile (110) surface
Benjamin J. Morgan et al.
SURFACE SCIENCE (2007)
Theory of oxides surfaces, interfaces and supported nano-clusters
Fabrizio Cinquini et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode
Egill Skulason et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
QM/MM studies of enzymes
Hans Martin Senn et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2007)
Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111)
Jan Rossmeisl et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Density functional theory in transition-metal chemistry:: A self-consistent Hubbard U approach
Heather J. Kulik et al.
PHYSICAL REVIEW LETTERS (2006)
The role of carbon in fuel cells
Andrew L. Dicks
JOURNAL OF POWER SOURCES (2006)
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium
T Yildirim et al.
PHYSICAL REVIEW LETTERS (2005)
Trends in the exchange current for hydrogen evolution
JK Norskov et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2005)
Origin of the overpotential for oxygen reduction at a fuel-cell cathode
JK Norskov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Homogeneous and heterogeneous catalysis: Bridging the gap through surface organometallic chemistry
C Coperet et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2003)
Electronic excitations: density-functional versus many-body Green's-function approaches
G Onida et al.
REVIEWS OF MODERN PHYSICS (2002)
Partial dissociation of water on Ru(0001)
PJ Feibelman
SCIENCE (2002)
Water clusters: Untangling the mysteries of the liquid, one molecule at a time
FN Keutsch et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2001)
Dynamics of water molecules in aqueous solvation shells
MF Kropman et al.
SCIENCE (2001)
Theoretical description of hole localization in a quartz Al center: The importance of exact electron exchange
G Pacchioni et al.
PHYSICAL REVIEW B (2001)