TM atoms on B/N doped defective graphene as a catalyst for oxygen reduction reaction: a theoretical study

Novel catalytic activity for oxygen reduction reaction on MnN4 embedded graphene: A dispersion-corrected density functional theory study

(2015) Zhansheng Lu et al.   CARBON

Oxygen reduction reaction on neighboring Fe–N4 and quaternary-N sites of pyrolized Fe/N/C catalyst

(2015) Adhitya G. Saputro et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A density functional theory study on 3d metal/graphene for the removal of CO from H2 feed gas in hydrogen fuel cells

(2015) Kai Li et al.   RSC Advances

Palladium Clusters Anchored on Graphene Vacancies and Their Effect on the Reversible Adsorption of Hydrogen

(2014) María J. López et al.   Journal of Physical Chemistry C

Reaction Pathway for Oxygen Reduction on FeN4 Embedded Graphene

(2014) Shyam Kattel et al.   Journal of Physical Chemistry Letters

The inherent kinetic electrochemical reduction of oxygen into H2O on FeN4-carbon: A density functional theory study

(2014) Jing Zhang et al.   JOURNAL OF POWER SOURCES

A density functional theory study of catalytic sites for oxygen reduction in Fe/N/C catalysts used in H2/O2 fuel cells

(2014) Csaba E. Szakacs et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A density functional theory study of oxygen reduction reaction on non-PGM Fe–Nx–C electrocatalysts

(2014) Shyam Kattel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electrocatalytic oxygen reduction kinetics on Fe-center of nitrogen-doped graphene

(2014) Jing Sun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Catalytic Properties of Transition Metal–N4 Moieties in Graphene for the Oxygen Reduction Reaction: Evidence of Spin-Dependent Mechanisms

(2013) Walter Orellana   Journal of Physical Chemistry C

First-Principles Study on Migration and Coalescence of Point Defects in Monolayer Graphene

(2013) Liang Wu et al.   Journal of Physical Chemistry C

Dynamics of Single Fe Atoms in Graphene Vacancies

(2013) Alex W. Robertson et al.   NANO LETTERS

Atomic resolution imaging of graphene by transmission electron microscopy

(2013) Alex W. Robertson et al.   Nanoscale

Compositional segregation in shaped Pt alloy nanoparticles and their structural behaviour during electrocatalysis

(2013) Chunhua Cui et al.   NATURE MATERIALS

Magnetic properties of 3d transition metals and nitrogen functionalized armchair graphene nanoribbon

(2013) Shyam Kattel   RSC Advances

Phosphorus-doped porous carbons as efficient electrocatalysts for oxygen reduction

(2013) Jiao Wu et al.   Journal of Materials Chemistry A

A density functional theory study of oxygen reduction reaction on Me–N4 (Me = Fe, Co, or Ni) clusters between graphitic pores

(2013) Shyam Kattel et al.   Journal of Materials Chemistry A

Hydrogen spillover storage on Ca-decorated graphene

(2012) Yan Gao et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Stability, Electronic and Magnetic Properties of In-Plane Defects in Graphene: A First-Principles Study

(2012) Shyam Kattel et al.   Journal of Physical Chemistry C

First-Principles Study of Lithium Adsorption and Diffusion on Graphene with Point Defects

(2012) Liu-Jiang Zhou et al.   Journal of Physical Chemistry C

Effect of Microstructure of Nitrogen-Doped Graphene on Oxygen Reduction Activity in Fuel Cells

(2012) Lipeng Zhang et al.   LANGMUIR

A theoretical simulation on the catalytic oxidation of CO on Pt/graphene

(2012) Yanan Tang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Catalytic activity of Co–Nx/C electrocatalysts for oxygen reduction reaction: a density functional theory study

(2012) Shyam Kattel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Carrier-mediated long-range ferromagnetism in electron-doped Fe-C4and Fe-N4incorporated graphene

(2012) Alex Taekyung Lee et al.   PHYSICAL REVIEW B

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

(2012) Yexin Feng et al.   PHYSICAL REVIEW B

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

(2012) M. Kaukonen et al.   ACS Catalysis

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

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

Non precious metal catalysts for the PEM fuel cell cathode

(2011) Rapidah Othman et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Trapping of metal atoms in the defects on graphene

(2011) Yanan Tang et al.   JOURNAL OF CHEMICAL PHYSICS

Nitrogen-Doped Graphene for High-Performance Ultracapacitors and the Importance of Nitrogen-Doped Sites at Basal Planes

(2011) Hyung Mo Jeong et al.   NANO LETTERS

Doping Monolayer Graphene with Single Atom Substitutions

(2011) Hongtao Wang 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

Formation, stabilities, and electronic properties of nitrogen defects in graphene

(2011) Yoshitaka Fujimoto et al.   PHYSICAL REVIEW B

Nitrogen/Boron Doping Position Dependence of the Electronic Properties of a Triangular Graphene

(2010) Shansheng Yu et al.   ACS Nano

Trapping of Metal Atoms in Vacancies of Carbon Nanotubes and Graphene

(2010) Julio A. Rodríguez-Manzo et al.   ACS Nano

Structural Defects in Graphene

(2010) Florian Banhart et al.   ACS Nano

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

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

Effect of N/B doping on the electronic and field emission properties for carbon nanotubes, carbon nanocones, and graphene nanoribbons

(2010) Shan-Sheng Yu et al.   Nanoscale

Divacancy-nitrogen-assisted transition metal dispersion and hydrogen adsorption in defective graphene: A first-principles study

(2010) Woon Ih Choi et al.   PHYSICAL REVIEW B

Emergence of magnetism in graphene materials and nanostructures

(2010) Oleg V Yazyev   REPORTS ON PROGRESS IN PHYSICS

Chemical functionalization of pyridine-like and porphyrin-like nitrogen-doped carbon (CN x ) nanotubes with transition metal (TM) atoms: a theoretical study

(2010) Yan Shang et al.   THEORETICAL CHEMISTRY ACCOUNTS

Spin Gapless Semiconductor−Metal−Half-Metal Properties in Nitrogen-Doped Zigzag Graphene Nanoribbons

(2009) Yafei Li et al.   ACS Nano

Adsorption of hydrogen on boron-doped graphene: A first-principles prediction

(2009) Y. G. Zhou et al.   JOURNAL OF APPLIED PHYSICS

A theoretical study on the interaction of aromatic amino acids with graphene and single walled carbon nanotube

(2009) Chinagandham Rajesh et al.   JOURNAL OF CHEMICAL PHYSICS

Metal-Embedded Graphene: A Possible Catalyst with High Activity

(2009) Yun-Hao Lu et al.   Journal of Physical Chemistry C

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

Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism

(2009) A. V. Krasheninnikov et al.   PHYSICAL REVIEW LETTERS

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

(2009) Michel Lefèvre et al.   SCIENCE

Influence of S and P Doping in a Graphene Sheet

(2008) Alejandra Garcia Garcia et al.   Journal of Computational and Theoretical Nanoscience

Electronic and magnetic properties of3dtransition-metal atom adsorbed graphene and graphene nanoribbons

(2008) H. Sevinçli et al.   PHYSICAL REVIEW B

Near Neutrality of an Oxygen Molecule Adsorbed on a Pt(111) Surface

(2008) Liang Qi et al.   PHYSICAL REVIEW LETTERS

One- and Two-Dimensional Diffusion of Metal Atoms in Graphene

(2008) Yanjie Gan et al.   Small