The progress of metal-free catalysts for the oxygen reduction reaction based on theoretical simulations

Two-dimensional siligraphenes as cathode catalysts for nonaqueous lithium-oxygen batteries

(2018) Huilong Dong et al.   CARBON

Probing the activity of pure and N-doped fullerenes towards oxygen reduction reaction by density functional theory

(2018) Xin Chen et al.   CARBON

Toward Effective Utilization of Methane: Machine Learning Prediction of Adsorption Energies on Metal Alloys

(2018) Takashi Toyao et al.   Journal of Physical Chemistry C

Active learning with non-ab initio input features toward efficient CO2 reduction catalysts

(2018) Juhwan Noh et al.   Chemical Science

Monolayer graphitic germanium carbide (g-GeC): the promising cathode catalyst for fuel cell and lithium–oxygen battery applications

(2018) Yujin Ji et al.   Journal of Materials Chemistry A

Active sites engineering leads to exceptional ORR and OER bifunctionality in P,N Co-doped graphene frameworks

(2017) Guo-Liang Chai et al.   Energy & Environmental Science

Influence of Phosphorus Configuration on Electronic Structure and Oxygen Reduction Reactions of Phosphorus-Doped Graphene

(2017) Na Yang et al.   Journal of Physical Chemistry C

The Oxygen Reduction Reaction on Graphene from Quantum Mechanics: Comparing Armchair and Zigzag Carbon Edges

(2017) Quang Ly et al.   Journal of Physical Chemistry C

Mechanisms of direct hydrogen peroxide synthesis on silicon and phosphorus dual-doped graphene: a DFT-D study

(2017) Shuo Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Toward full simulation of the electrochemical oxygen reduction reaction on Pt using first-principles and kinetic calculations

(2017) Tamio Ikeshoji et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Monolayer germanium monochalcogenides (GeS/GeSe) as cathode catalysts in nonaqueous Li–O2 batteries

(2017) Yujin Ji et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural and Electronic Descriptors of Catalytic Activity of Graphene-Based Materials: First-Principles Theoretical Analysis

(2017) S. Sinthika et al.   Small

Identification of the active sites in sulfur-doped graphene for oxygen reduction reaction: The keyrole of dissociated O2 adsorption

(2017) Yang Li et al.   SOLID STATE COMMUNICATIONS

Potential of Si-doped boron nitride nanotubes as a highly active and metal-free electrocatalyst for oxygen reduction reaction: A DFT study

(2017) Mehdi D. Esrafili et al.   SYNTHETIC METALS

Molecular-Level Insights into Oxygen Reduction Catalysis by Graphite-Conjugated Active Sites

(2017) Nathan D. Ricke et al.   ACS Catalysis

Sulfur doped graphene as a promising metal-free electrocatalyst for oxygen reduction reaction: a DFT-D study

(2017) Zhansheng Lu et al.   RSC Advances

Monolayer group IVA monochalcogenides as potential and efficient catalysts for the oxygen reduction reaction from first-principles calculations

(2017) Yujin Ji et al.   Journal of Materials Chemistry A

Topological Defects in Metal-Free Nanocarbon for Oxygen Electrocatalysis

(2016) Cheng Tang et al.   ADVANCED MATERIALS

Defect Graphene as a Trifunctional Catalyst for Electrochemical Reactions

(2016) Yi Jia et al.   ADVANCED MATERIALS

Theoretical insights on the reaction pathways for oxygen reduction reaction on phosphorus doped graphene

(2016) Xiaowan Bai et al.   CARBON

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

(2016) Xiuli Hou et al.   CHEMICAL PHYSICS LETTERS

Theoretical Studies of Oxygen Reactivity of Free-Standing and Supported Boron-Doped Graphene

(2016) Cristiana Di Valentin et al.   ChemSusChem

First-Principles Study on Nitrobenzene-Doped Graphene as a Metal-Free Electrocatalyst for Oxygen Reduction Reaction

(2016) Menggai Jiao et al.   Journal of Physical Chemistry C

Unraveling the Positive Roles of Point Defects on Carbon Surfaces in Nonaqueous Lithium–Oxygen Batteries

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

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

Potential Application of Novel Boron-Doped Graphene Nanoribbon as Oxygen Reduction Reaction Catalyst

(2016) Lu Wang et al.   Journal of Physical Chemistry C

First-Principles Design of Graphene-Based Active Catalysts for Oxygen Reduction and Evolution Reactions in the Aprotic Li–O2 Battery

(2016) Joonhee Kang et al.   Journal of Physical Chemistry Letters

Cathode reaction mechanism on the h-BN/Ni (111) heterostructure for the lithium-oxygen battery

(2016) Minwook Lee et al.   JOURNAL OF POWER SOURCES

A multi-scale model of the oxygen reduction reaction on highly active graphene nanosheets in alkaline conditions

(2016) Jorge Vazquez-Arenas et al.   JOURNAL OF POWER SOURCES

Electrochemistry of layered GaSe and GeS: applications to ORR, OER and HER

(2016) Shu Min Tan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pyridine derivative/graphene nanoribbon composites as molecularly tunable heterogeneous electrocatalysts for the oxygen reduction reaction

(2016) Huiying Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adsorption mechanisms of lithium oxides (LixO2) on N-doped graphene: a density functional theory study with implications for lithium–air batteries

(2016) Ji Hye Lee et al.   THEORETICAL CHEMISTRY ACCOUNTS

Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction

(2016) Siddharth Deshpande et al.   ACS Catalysis

A scenario for oxygen reduction in alkaline media

(2016) Anna Ignaczak et al.   Nano Energy

Design Principles for Heteroatom-Doped Carbon Nanomaterials as Highly Efficient Catalysts for Fuel Cells and Metal-Air Batteries

(2015) Zhenghang Zhao et al.   ADVANCED MATERIALS

Adsorption mechanisms of lithium oxides (LixO2) on a graphene-based electrode: A density functional theory approach

(2015) Ji Hye Lee et al.   APPLIED SURFACE SCIENCE

Influence of configuration at dopant sites on catalytic activity of phosphorus-doped graphite

(2015) Iwao Shimoyama et al.   CARBON

Metal-Free Catalysts for Oxygen Reduction Reaction

(2015) Liming Dai et al.   CHEMICAL REVIEWS

Carbon-Doped Boron Nitride Nanosheet: An Efficient Metal-Free Electrocatalyst for the Oxygen Reduction Reaction

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

Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0

(2015) Tao Cheng et al.   Journal of Physical Chemistry Letters

Theoretical investigations on SiC2 siligraphene as promising metal-free catalyst for oxygen reduction reaction

(2015) Huilong Dong et al.   JOURNAL OF POWER SOURCES

Carbon-free and two-dimensional cathode structure based on silicene for lithium–oxygen batteries: A first-principles calculation

(2015) Yubin Hwang et al.   JOURNAL OF POWER SOURCES

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

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

Effective catalytic media using graphitic nitrogen-doped site in graphene for a non-aqueous Li–O 2 battery: A density functional theory study

(2015) Kyung-Han Yun et al.   JOURNAL OF POWER SOURCES

Graphite-Conjugated Pyrazines as Molecularly Tunable Heterogeneous Electrocatalysts

(2015) Tomohiro Fukushima et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nitrogen–Nitrogen Bonds Undermine Stability of N-Doped Graphene

(2015) Vitaly V. Chaban et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Oxygen Defects in Phosphorene

(2015) A. Ziletti et al.   PHYSICAL REVIEW LETTERS

Significant Contribution of Intrinsic Carbon Defects to Oxygen Reduction Activity

(2015) Yufei Jiang et al.   ACS Catalysis

Computational Insights into Oxygen Reduction Reaction and Initial Li2O2 Nucleation on Pristine and N-Doped Graphene in Li–O2 Batteries

(2015) Yu Jing et al.   ACS Catalysis

Oxygen Reduction in Alkaline Media: From Mechanisms to Recent Advances of Catalysts

(2015) Xiaoming Ge et al.   ACS Catalysis

Novel silicon-doped, silicon and nitrogen-codoped carbon nanomaterials with high activity for the oxygen reduction reaction in alkaline medium

(2015) Ziwu Liu et al.   Journal of Materials Chemistry A

An atomic-level strategy for the design of a low overpotential catalyst for Li−O 2 batteries

(2015) Hyung-Jin Kim et al.   Nano Energy

Nitrogen Self-Doped Porous Carbon from Surplus Sludge as Metal-Free Electrocatalysts for Oxygen Reduction Reactions

(2014) Kai Zhou et al.   ACS Applied Materials & Interfaces

Tunable Ternary (N, P, B)-Doped Porous Nanocarbons and Their Catalytic Properties for Oxygen Reduction Reaction

(2014) Shunyan Zhao et al.   ACS Applied Materials & Interfaces

Sulfur-Doped Graphene Derived from Cycled Lithium-Sulfur Batteries as a Metal-Free Electrocatalyst for the Oxygen Reduction Reaction

(2014) Zhaoling Ma et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

One-pot synthesis of nitrogen and sulfur co-doped graphene as efficient metal-free electrocatalysts for the oxygen reduction reaction

(2014) Xin Wang et al.   CHEMICAL COMMUNICATIONS

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

(2014) Shuo Dou et al.   CHEMICAL COMMUNICATIONS

Nitrogen and Phosphorus Dual-Doped Hierarchical Porous Carbon Foams as Efficient Metal-Free Electrocatalysts for Oxygen Reduction Reactions

(2014) Hongliang Jiang et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Graphynes as Promising Cathode Material of Fuel Cell: Improvement of Oxygen Reduction Efficiency

(2014) Baotao Kang et al.   Journal of Physical Chemistry C

Possible Oxygen Reduction Reactions for Graphene Edges from First Principles

(2014) Takashi Ikeda 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

Nitrogen-doped graphdiyne as a metal-free catalyst for high-performance oxygen reduction reactions

(2014) Rongji Liu et al.   Nanoscale

From two-dimension to one-dimension: the curvature effect of silicon-doped graphene and carbon nanotubes for oxygen reduction reaction

(2014) Peng Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A fundamental view of enthalpy–entropy compensation

(2014) Ulf Ryde   MedChemComm

Density-Functional-Theory Calculation Analysis of Active Sites for Four-Electron Reduction of O2 on Fe/N-Doped Graphene

(2014) Wei Liang et al.   ACS Catalysis

Dissociation of oxygen on pristine and nitrogen-doped carbon nanotubes: a spin-polarized density functional study

(2014) Divya Srivastava et al.   RSC Advances

Layered SiC Sheets: A Potential Catalyst for Oxygen Reduction Reaction

(2014) P. Zhang et al.   Scientific Reports

Air Electrode for the Lithium-Air Batteries: Materials and Structure Designs

(2014) Zhaoyin Wen et al.   ChemPlusChem

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

Recent advances of doped carbon as non-precious catalysts for oxygen reduction reaction

(2014) Hao Shi et al.   Journal of Materials Chemistry A

Synthesis of Phosphorus-Doped Graphene and its Multifunctional Applications for Oxygen Reduction Reaction and Lithium Ion Batteries

(2013) Chenzhen Zhang et al.   ADVANCED MATERIALS

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

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

Oxygen Reduction Electrocatalysis Using N-Doped Graphene Quantum-Dots

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

Reactivity of Carbon in Lithium–Oxygen Battery Positive Electrodes

(2013) Daniil M. Itkis et al.   NANO LETTERS

A nanostructured cathode architecture for low charge overpotential in lithium-oxygen batteries

(2013) Jun Lu et al.   Nature Communications

Nitrogen-Doped Carbon Nanocages as Efficient Metal-Free Electrocatalysts for Oxygen Reduction Reaction

(2012) Sheng Chen et al.   ADVANCED MATERIALS

Sulfur and Nitrogen Dual-Doped Mesoporous Graphene Electrocatalyst for Oxygen Reduction with Synergistically Enhanced Performance

(2012) Ji Liang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Why is Gold such a Good Catalyst for Oxygen Reduction in Alkaline Media?

(2012) P. Quaino et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Effect of support materials on platinum lattice strain and its oxygen reduction activity

(2012) Shuichi Suzuki et al.   APPLIED CATALYSIS A-GENERAL

Design of Pt catalyst with high electrocatalytic activity and well tolerance to methanol for oxygen reduction in acidic medium

(2012) Ziwu Liu et al.   CATALYSIS COMMUNICATIONS

Metal–air batteries: from oxygen reduction electrochemistry to cathode catalysts

(2012) Fangyi Cheng et al.   CHEMICAL SOCIETY REVIEWS

First-principles study of the oxygen adsorption and dissociation on graphene and nitrogen doped graphene for Li-air batteries

(2012) H. J. Yan et al.   JOURNAL OF APPLIED PHYSICS

First Principles Tafel Kinetics for Resolving Key Parameters in Optimizing Oxygen Electrocatalytic Reduction Catalyst

(2012) Guang-Feng Wei et al.   Journal of Physical Chemistry C

Graphyne As a Promising Metal-Free Electrocatalyst for Oxygen Reduction Reactions in Acidic Fuel Cells: A DFT Study

(2012) Ping Wu et al.   Journal of Physical Chemistry C

Twin Problems of Interfacial Carbonate Formation in Nonaqueous Li–O2 Batteries

(2012) B. D. McCloskey et al.   Journal of Physical Chemistry Letters

Theoretical predictions for hexagonal BN based nanomaterials as electrocatalysts for the oxygen reduction reaction

(2012) Andrey Lyalin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electrocatalysts for Nonaqueous Lithium–Air Batteries: Status, Challenges, and Perspective

(2012) Yuyan Shao et al.   ACS Catalysis

Review on Recent Progress in Nitrogen-Doped Graphene: Synthesis, Characterization, and Its Potential Applications

(2012) Haibo Wang et al.   ACS Catalysis

Sulfur-Doped Graphene as an Efficient Metal-free Cathode Catalyst for Oxygen Reduction

(2011) Zhi Yang et al.   ACS Nano

Phosphorus-Doped Graphite Layers with High Electrocatalytic Activity for the O2 Reduction in an Alkaline Medium

(2011) Zi-Wu Liu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

A review on non-precious metal electrocatalysts for PEM fuel cells

(2011) Zhongwei Chen et al.   Energy & Environmental Science

Influence of Inner- and Outer-Sphere Electron Transfer Mechanisms during Electrocatalysis of Oxygen Reduction in Alkaline Media

(2011) Nagappan Ramaswamy et al.   Journal of Physical Chemistry C

On the Origin of Oxygen Reduction Reaction at Nitrogen-Doped Carbon Nanotubes: A Computational Study

(2011) M. Kaukonen et al.   Journal of Physical Chemistry C

Lithium–oxygen batteries—Limiting factors that affect performance

(2011) Richard Padbury et al.   JOURNAL OF POWER SOURCES

Lithium Peroxide Surfaces Are Metallic, While Lithium Oxide Surfaces Are Not

(2011) Maxwell D. Radin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the mechanism of enhanced oxygen reduction reaction in nitrogen-doped graphene nanoribbons

(2011) Heejin Kim et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural Defects in Graphene

(2010) Florian Banhart 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

Architecture of graphdiyne nanoscale films

(2010) Guoxing Li et al.   CHEMICAL COMMUNICATIONS

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

(2010) John A. Keith et al.   CHEMPHYSCHEM

The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

(2010) Vladimir Tripković et al.   ELECTROCHIMICA ACTA

Thermodynamic theory of multi-electron transfer reactions: Implications for electrocatalysis

(2010) Marc T.M. Koper   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

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

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

Lithium−Air Battery: Promise and Challenges

(2010) G. Girishkumar et al.   Journal of Physical Chemistry Letters

Metal-Air Batteries with High Energy Density: Li-Air versus Zn-Air

(2010) Jang-Soo Lee et al.   Advanced Energy Materials

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

(2009) J. Greeley et al.   Nature Chemistry

Just a Dream—or Future Reality?

(2009) Hubert A. Gasteiger et al.   SCIENCE

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

(2009) K. Gong et al.   SCIENCE

First-Principles Analysis of the Initial Electroreduction Steps of Oxygen over Pt(111)

(2008) Michael J. Janik et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

The problem with platinum

(2008) Cordelia Sealy   Materials Today

Building better batteries

(2008) M. Armand et al.   NATURE