Computational electrochemistry of doped graphene as electrocatalytic material in fuel cells

Edge-rich and dopant-free graphene as a highly efficient metal-free electrocatalyst for the oxygen reduction reaction

(2016) Li Tao et al.   CHEMICAL COMMUNICATIONS

First-Principles Study of Nitrogen-, Boron-Doped Graphene and Co-Doped Graphene as the Potential Catalysts in Nonaqueous Li–O2 Batteries

(2016) H. R. Jiang et al.   Journal of Physical Chemistry C

Catalysis under Cover: Enhanced Reactivity at the Interface between (Doped) Graphene and Anatase TiO2

(2016) Lara Ferrighi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tuning the activity of Pt alloy electrocatalysts by means of the lanthanide contraction

(2016) M. Escudero-Escribano et al.   SCIENCE

Charge Carriers Separation at the Graphene/(101) Anatase TiO2Interface

(2016) Lara Ferrighi et al.   Advanced Materials Interfaces

Methanol Oxidation Reaction on α-Tungsten Carbide Versus Platinum (1 1 1) Surfaces: A DFT Electrochemical Study

(2015) Cristiana Di Valentin et al.   ChemCatChem

Metal-free boron-doped graphene for selective electroreduction of carbon dioxide to formic acid/formate

(2015) Narayanaru Sreekanth et al.   CHEMICAL COMMUNICATIONS

Metal-Free Catalysts for Oxygen Reduction Reaction

(2015) Liming Dai et al.   CHEMICAL REVIEWS

A Discussion on the Activity Origin in Metal-Free Nitrogen-Doped Carbons For Oxygen Reduction Reaction and their Mechanisms

(2015) Kuang-Hsu Wu et al.   ChemSusChem

N-, P- and S-tridoped graphene as metal-free electrocatalyst for oxygen reduction reaction

(2015) Shuo Dou et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

The Oxidation of Methanol on PtRu(111): A Periodic Density Functional Theory Investigation

(2015) Lianming Zhao et al.   Journal of Physical Chemistry C

Boron-Doped, Nitrogen-Doped, and Codoped Graphene on Cu(111): A DFT + vdW Study

(2015) Lara Ferrighi et al.   Journal of Physical Chemistry C

The mechanisms of oxygen reduction reaction on phosphorus doped graphene: A first-principles study

(2015) Xilin Zhang et al.   JOURNAL OF POWER SOURCES

Graphene supported non-precious metal-macrocycle catalysts for oxygen reduction reaction in fuel cells

(2015) Hyun-Jung Choi et al.   Nanoscale

The geographical distribution of fossil fuels unused when limiting global warming to 2 °C

(2015) Christophe McGlade et al.   NATURE

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

Methanol electro-oxidation on platinum modified tungsten carbides in direct methanol fuel cells: a DFT study

(2015) Tian Sheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Role of lattice defects in catalytic activities of graphene clusters for fuel cells

(2015) Lipeng Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ultrasensitive gas detection of large-area boron-doped graphene

(2015) Ruitao Lv et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

(2015) F. Calle-Vallejo et al.   SCIENCE

Oxygen reactivity on pure and B-doped graphene over crystalline Cu(111). Effects of the dopant and of the metal support

(2015) Lara Ferrighi et al.   SURFACE SCIENCE

Design of Highly Active Perovskite Oxides for Oxygen Evolution Reaction by Combining Experimental and ab Initio Studies

(2015) Min Ho Seo et al.   ACS Catalysis

Heteroatom-Doped Graphene-Based Materials for Energy-Relevant Electrocatalytic Processes

(2015) Jingjing Duan et al.   ACS Catalysis

Heteroatom-Doped Graphitic Carbon Catalysts for Efficient Electrocatalysis of Oxygen Reduction Reaction

(2015) Jintao Zhang et al.   ACS Catalysis

Bifunctional Electrocatalytic Activity of Boron-Doped Graphene Derived from Boron Carbide

(2015) Thazhe Veettil Vineesh et al.   Advanced Energy Materials

The oxygen reduction reaction on Pt(111) and Pt(100) surfaces substituted by subsurface Cu: a theoretical perspective

(2015) Kai Li et al.   Journal of Materials Chemistry A

Anode Catalysts for Direct Methanol Fuel Cells in Acidic Media: Do We Have Any Alternative for Pt or Pt–Ru?

(2015) Nitul Kakati et al.   CHEMICAL REVIEWS

Nitrogen-Doped Graphene Nanoribbons as Efficient Metal-Free Electrocatalysts for Oxygen Reduction

(2014) Mingkai Liu et al.   ACS Applied Materials & Interfaces

Boron- and Nitrogen-Doped Graphene Quantum Dots/Graphene Hybrid Nanoplatelets as Efficient Electrocatalysts for Oxygen Reduction

(2014) Huilong Fei et al.   ACS Nano

First Principles Study of Morphology, Doping Level, and Water Solvation Effects on the Catalytic Mechanism of Nitrogen-Doped Graphene in the Oxygen Reduction Reaction

(2014) Dohyun Kwak et al.   ChemCatChem

Molecular doping of graphene as metal-free electrocatalyst for oxygen reduction reaction

(2014) Shuo Dou et al.   CHEMICAL COMMUNICATIONS

Heteroatom-doped graphene materials: syntheses, properties and applications

(2014) Xuewan Wang et al.   CHEMICAL SOCIETY REVIEWS

First principles study of oxygen reduction reaction mechanisms on N-doped graphene with a transition metal support

(2014) Seung Hyo Noh et al.   ELECTROCHIMICA ACTA

Facile synthesis of boron and nitrogen-doped graphene as efficient electrocatalyst for the oxygen reduction reaction in alkaline media

(2014) Xiao Xu et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Boron-doped graphene as active electrocatalyst for oxygen reduction reaction at a fuel-cell cathode

(2014) Gianluca Fazio et al.   JOURNAL OF CATALYSIS

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

(2014) Mingtao Li et al.   JOURNAL OF CATALYSIS

First principles calculations of phenol adsorption on pristine and group III (B, Al, Ga) doped graphene layers

(2014) Yuliana Avila et al.   JOURNAL OF MOLECULAR MODELING

Modeling the Oxygen Evolution Reaction on Metal Oxides: The Infuence of Unrestricted DFT Calculations

(2014) Rik V. Mom et al.   Journal of Physical Chemistry C

Catalytic Mechanisms of Sulfur-Doped Graphene as Efficient Oxygen Reduction Reaction Catalysts for Fuel Cells

(2014) Lipeng Zhang et al.   Journal of Physical Chemistry C

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

High-performance Ag–Co alloy catalysts for electrochemical oxygen reduction

(2014) Adam Holewinski et al.   Nature Chemistry

Single and Multiple Doping in Graphene Quantum Dots: Unraveling the Origin of Selectivity in the Oxygen Reduction Reaction

(2014) Marco Favaro et al.   ACS Catalysis

Density functional theory study of the oxygen reduction reaction mechanism in a BN co-doped graphene electrocatalyst

(2014) Shyam Kattel et al.   Journal of Materials Chemistry A

Two-Step Boron and Nitrogen Doping in Graphene for Enhanced Synergistic Catalysis

(2013) Yao Zheng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Microscopic View on a Chemical Vapor Deposition Route to Boron-Doped Graphene Nanostructures

(2013) Mattia Cattelan et al.   CHEMISTRY OF MATERIALS

Enhanced Oxygen Reduction Reactions in Fuel Cells on H-Decorated and B-Substituted Graphene

(2013) Xiangkai Kong et al.   CHEMPHYSCHEM

Doping carbons beyond nitrogen: an overview of advanced heteroatom doped carbons with boron, sulphur and phosphorus for energy applications

(2013) Jens Peter Paraknowitsch et al.   Energy & Environmental Science

A density functional theory study on oxygen reduction reaction on nitrogen-doped graphene

(2013) Jing Zhang et al.   JOURNAL OF MOLECULAR MODELING

Methanol Adsorption on Graphene

(2013) Elsebeth Schröder   Journal of Nanomaterials

Boosting Graphene Reactivity with Oxygen by Boron Doping: Density Functional Theory Modeling of the Reaction Path.

(2013) Lara Ferrighi et al.   Journal of Physical Chemistry C

Mechanistic Study of Methanol Decomposition and Oxidation on Pt(111)

(2013) Alexander V. Miller et al.   Journal of Physical Chemistry C

Electrochemical CO2 and CO Reduction on Metal-Functionalized Porphyrin-like Graphene

(2013) Vladimir Tripkovic et al.   Journal of Physical Chemistry C

Oxygen Reduction Electrocatalysis Using N-Doped Graphene Quantum-Dots

(2013) Wissam A. Saidi   Journal of Physical Chemistry Letters

Recent progress in doped carbon nanomaterials as effective cathode catalysts for fuel cell oxygen reduction reaction

(2013) Zhi Yang et al.   JOURNAL OF POWER SOURCES

Benchmarking Heterogeneous Electrocatalysts for the Oxygen Evolution Reaction

(2013) Charles C. L. McCrory et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Can Boron and Nitrogen Co-doping Improve Oxygen Reduction Reaction Activity of Carbon Nanotubes?

(2013) Yu Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Recent progress in graphene-based nanomaterials as advanced electrocatalysts towards oxygen reduction reaction

(2013) Chengzhou Zhu et al.   Nanoscale

Three-dimensional B,N-doped graphene foam as a metal-free catalyst for oxygen reduction reaction

(2013) Yuhua Xue et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A First-Principles Study of the Role of Quaternary-N Doping on the Oxygen Reduction Reaction Activity and Selectivity of Graphene Edge Sites

(2013) Xiaoguang Bao et al.   TOPICS IN CATALYSIS

Oxygen reduction reaction on active sites of heteroatom-doped graphene

(2013) Xiaofeng Fan et al.   RSC Advances

B, N- and P, N-doped graphene as highly active catalysts for oxygen reduction reactions in acidic media

(2013) Chang Hyuck Choi et al.   Journal of Materials Chemistry A

Binary and Ternary Doping of Nitrogen, Boron, and Phosphorus into Carbon for Enhancing Electrochemical Oxygen Reduction Activity

(2012) Chang Hyuck Choi et al.   ACS Nano

The Oxygen Reduction Reaction on Nitrogen-Doped Graphene

(2012) Felix Studt   CATALYSIS LETTERS

First-principles computational electrochemistry: Achievements and challenges

(2012) Federico Calle-Vallejo et al.   ELECTROCHIMICA ACTA

Understanding the electrocatalysis of oxygen reduction on platinum and its alloys

(2012) Ifan E. L. Stephens et al.   Energy & Environmental Science

3D Nitrogen-Doped Graphene Aerogel-Supported Fe3O4 Nanoparticles as Efficient Electrocatalysts for the Oxygen Reduction Reaction

(2012) Zhong-Shuai Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An oxygen reduction electrocatalyst based on carbon nanotube–graphene complexes

(2012) Yanguang Li et al.   Nature Nanotechnology

Nitrogen and boron doped monolayer graphene by chemical vapor deposition using polystyrene, urea and boric acid

(2012) Tianru Wu et al.   NEW JOURNAL OF CHEMISTRY

The positive influence of boron-doped graphene for its supported Au clusters: enhancement of SERS and oxygen molecule adsorption

(2012) Xiangkai Kong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tuning the catalytic property of nitrogen-doped graphene for cathode oxygen reduction reaction

(2012) Yexin Feng et al.   PHYSICAL REVIEW B

Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces

(2012) Venkatasubramanian Viswanathan et al.   ACS Catalysis

Doped Graphene as a Material for Oxygen Reduction Reaction in Hydrogen Fuel Cells: A Computational Study

(2012) M. Kaukonen et al.   ACS Catalysis

Addressing the terawatt challenge: scalability in the supply of chemical elements for renewable energy

(2012) Peter C. K. Vesborg et al.   RSC Advances

Boron-Doped Carbon Nanotubes as Metal-Free Electrocatalysts for the Oxygen Reduction Reaction

(2011) Lijun Yang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

High oxygen-reduction activity and durability of nitrogen-doped graphene

(2011) Dongsheng Geng et al.   Energy & Environmental Science

Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study

(2011) Liang Yu et al.   JOURNAL OF CATALYSIS

Density functional theory-based electrochemical models for the oxygen reduction reaction: Comparison of modeling approaches for electric field and solvent effects

(2011) Kuan-Yu Yeh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Effect of Shuttling Catalyst on the Migration of Hydrogen Adatoms: A Strategy for the Facile Hydrogenation of Graphene

(2011) Sang Soo Han et al.   Journal of Physical Chemistry C

Mechanisms of Oxygen Reduction Reaction on Nitrogen-Doped Graphene for Fuel Cells

(2011) Lipeng Zhang et al.   Journal of Physical Chemistry C

Design and Synthesis of Bimetallic Electrocatalyst with Multilayered Pt-Skin Surfaces

(2011) Chao Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nitrogen-Doped Graphene Quantum Dots with Oxygen-Rich Functional Groups

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

INVESTIGATION OF HOMOLOGOUS SERIES AS PRECURSORY HYDROCARBONS FOR ALIGNED CARBON NANOTUBE FORMATION BY THE SPRAY PYROLYSIS METHOD

(2011) ZHI YANG et al.   NANO

Nitrogen-Doped Graphene: Efficient Growth, Structure, and Electronic Properties

(2011) D. Usachov et al.   NANO LETTERS

Density functional studies of functionalized graphitic materials with late transition metals for oxygen reduction reactions

(2011) Federico Calle-Vallejo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nitrogen-Doped Graphene as Efficient Metal-Free Electrocatalyst for Oxygen Reduction in Fuel Cells

(2010) Liangti Qu et al.   ACS Nano

Theoretical Studies of Potential-Dependent and Competing Mechanisms of the Electrocatalytic Oxygen Reduction Reaction on Pt(111)

(2010) John A. Keith et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111)

(2010) John A. Keith et al.   CHEMPHYSCHEM

Recent advances in non-precious metal catalysis for oxygen-reduction reaction in polymer electrolyte fuelcells

(2010) Frédéric Jaouen et al.   Energy & Environmental Science

Nitrogen-doped graphene and its electrochemical applications

(2010) Yuyan Shao et al.   JOURNAL OF MATERIALS CHEMISTRY

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

Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction

(2010) Yao Sha et al.   Journal of Physical Chemistry Letters

First-principles molecular dynamics simulation of O2 reduction on nitrogen-doped carbon

(2009) Yasuharu Okamoto   APPLIED SURFACE SCIENCE

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

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Nitrogen-Treated Graphite and Oxygen Electroreduction on Pyridinic Edge Sites

(2009) Kiera A. Kurak et al.   Journal of Physical Chemistry C

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study

(2009) Yong-Hui Zhang et al.   NANOTECHNOLOGY

Towards the computational design of solid catalysts

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

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

(2009) J. Greeley et al.   Nature Chemistry

Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

(2009) Peter Broqvist et al.   PHYSICAL REVIEW B

Iron-Based Catalysts with Improved Oxygen Reduction Activity in Polymer Electrolyte Fuel Cells

(2009) Michel Lefèvre et al.   SCIENCE

Nitrogen-Doped Carbon Nanotube Arrays with High Electrocatalytic Activity for Oxygen Reduction

(2009) K. Gong et al.   SCIENCE

Carbon Alloy Catalysts: Active Sites for Oxygen Reduction Reaction

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Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT

(2008) Heine A. Hansen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS