High-Throughput Calculation Investigations on the Electrocatalytic Activity of Codoped Single Metal–Nitrogen Embedded in Graphene for ORR Mechanism

A new promising catalytic activity on blue phosphorene nitrogen-doped nanosheets for the ORR as cathode in nonaqueous Li–air batteries

(2019) Yi Xiao et al.   APPLIED SURFACE SCIENCE

The potential application of 2D Ti2CT2 (T = C, O and S) monolayer MXenes as anodes for Na-ion batteries: A theoretical study

(2019) Yi Xiao et al.   COMPUTATIONAL MATERIALS SCIENCE

Heterostructures of MXenes and N-doped graphene as highly active bifunctional electrocatalysts

(2018) Si Zhou et al.   Nanoscale

Hollow N-Doped Carbon Spheres with Isolated Cobalt Single Atomic Sites: Superior Electrocatalysts for Oxygen Reduction

(2017) Yunhu Han et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab initio study of the electronic structure, magnetic and dynamics properties in LiMO 2 and NaMO 2 (M V and Cr) as electrode cathode material for batteries

(2017) Yi Xiao et al.   SOLID STATE IONICS

Mn3O4 nanoparticles on layer-structured Ti3C2 MXene towards the oxygen reduction reaction and zinc–air batteries

(2017) Qi Xue et al.   Journal of Materials Chemistry A

Theoretical Investigations of the Electrochemical Reduction of CO on Single Metal Atoms Embedded in Graphene

(2017) Charlotte Kirk et al.   ACS Central Science

Synthesis, characterization and lithium-ion migration dynamics simulation of LiFe1−x T x PO4 (T = Mn, Co, La and Ce) doping cathode material for lithium-ion batteries

(2016) Yi Xiao et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

Recent Advances in Electrocatalysts for Oxygen Reduction Reaction

(2016) Minhua Shao et al.   CHEMICAL REVIEWS

Effect of the Oxide–Carbon Heterointerface on the Activity of Co3O4/NRGO Nanocomposites toward ORR and OER

(2016) Kavita Kumar et al.   Journal of Physical Chemistry C

Catalysis with two-dimensional materials and their heterostructures

(2016) Dehui Deng et al.   Nature Nanotechnology

Electrical structures, magnetic polaron and lithium ion dynamics in three transition metal doped LiFe1−xMxPO4 (M=Mn, Co and La) cathode material for Li ion batteries from density functional theory study

(2016) Yi Xiao et al.   SOLID STATE IONICS

Ni3Fe-N Doped Carbon Sheets as a Bifunctional Electrocatalyst for Air Cathodes

(2016) Gengtao Fu et al.   Advanced Energy Materials

Transition metals (Fe, Co, and Ni) encapsulated in nitrogen-doped carbon nanotubes as bi-functional catalysts for oxygen electrode reactions

(2016) Yanyan Liu et al.   Journal of Materials Chemistry A

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

(2015) Zhansheng Lu et al.   CARBON

Iron-embedded boron nitride nanosheet as a promising electrocatalyst for the oxygen reduction reaction (ORR): A density functional theory (DFT) study

(2015) Li-yan Feng et al.   JOURNAL OF POWER SOURCES

Hybrid of Iron Nitride and Nitrogen-Doped Graphene Aerogel as Synergistic Catalyst for Oxygen Reduction Reaction

(2014) Han Yin et al.   ADVANCED FUNCTIONAL MATERIALS

Bicontinuous Nanoporous N-doped Graphene for the Oxygen Reduction Reaction

(2014) Yoshikazu Ito et al.   ADVANCED MATERIALS

DFT-D3 Study of Some Molecular Crystals

(2014) Jonas Moellmann et al.   Journal of Physical Chemistry C

Graphene and Graphene-like Layered Transition Metal Dichalcogenides in Energy Conversion and Storage

(2014) Hua Wang et al.   Small

Spin effects in oxygen electrocatalysis: A discussion

(2013) Renat R. Nazmutdinov et al.   ELECTROCHEMISTRY COMMUNICATIONS

First-row transition metal dichalcogenide catalysts for hydrogen evolution reaction

(2013) Desheng Kong et al.   Energy & Environmental Science

Catalytically active single-atom niobium in graphitic layers

(2013) Xuefeng Zhang et al.   Nature Communications

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

Ru Nanocrystals with Shape-Dependent Surface-Enhanced Raman Spectra and Catalytic Properties: Controlled Synthesis and DFT Calculations

(2012) An-Xiang Yin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Catalytic activity of cobalt and iron phthalocyanines or porphyrins supported on different carbon nanotubes towards oxygen reduction reaction

(2011) Adina Morozan et al.   CARBON

CO catalytic oxidation on iron-embedded hexagonal boron nitride sheet

(2011) Peng Zhao et al.   CHEMICAL PHYSICS LETTERS

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

(2011) Liang Yu et al.   JOURNAL OF CATALYSIS

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

Nanostructured Pt-alloy electrocatalysts for PEM fuel cell oxygen reduction reaction

(2010) Yonghong Bing et al.   CHEMICAL SOCIETY REVIEWS

The graphene-supported Pd and Pt catalysts for highly active oxygen reduction reaction in an alkaline condition

(2010) Min Ho Seo et al.   ELECTROCHEMISTRY COMMUNICATIONS

Hydrogen Oxidation and Evolution Reaction Kinetics on Platinum: Acid vs Alkaline Electrolytes

(2010) Wenchao Sheng et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Lattice-strain control of the activity in dealloyed core–shell fuel cell catalysts

(2010) Peter Strasser et al.   Nature Chemistry

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

(2009) J. Greeley et al.   Nature Chemistry

Pd-Pt Bimetallic Nanodendrites with High Activity for Oxygen Reduction

(2009) B. Lim et al.   SCIENCE

Ab-initiosimulations of materials using VASP: Density-functional theory and beyond

(2008) Jürgen Hafner   JOURNAL OF COMPUTATIONAL CHEMISTRY