Computational chemistry for graphene-based energy applications: progress and challenges
出版年份 2015 全文链接
标题
Computational chemistry for graphene-based energy applications: progress and challenges
作者
关键词
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出版物
Nanoscale
Volume 7, Issue 16, Pages 6883-6908
出版商
Royal Society of Chemistry (RSC)
发表日期
2015-03-23
DOI
10.1039/c5nr00690b
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注意：仅列出部分参考文献，下载原文获取全部文献信息。- Local atomic configuration of graphene, buffer layer, and precursor layer on SiC(0001) by photoelectron diffraction
- (2015) Hirosuke Matsui et al. SURFACE SCIENCE
- Water film inside graphene nanosheets: electron transfer reversal between water and graphene via tight nano-confinement
- (2015) Ruixia Song et al. RSC Advances
- Self-Enhanced Catalytic Activities of Functionalized Graphene Sheets in the Combustion of Nitromethane: Molecular Dynamic Simulations by Molecular Reactive Force Field
- (2014) Chaoyang Zhang et al. ACS Applied Materials & Interfaces
- Defective Graphene as a High-Capacity Anode Material for Na- and Ca-Ion Batteries
- (2014) Dibakar Datta et al. ACS Applied Materials & Interfaces
- Self-Organized Platinum Nanoparticles on Freestanding Graphene
- (2014) Peng Xu et al. ACS Nano
- High-Density Sodium and Lithium Ion Battery Anodes from Banana Peels
- (2014) Elmira Memarzadeh Lotfabad et al. ACS Nano
- Toward Design of Synergistically Active Carbon-Based Catalysts for Electrocatalytic Hydrogen Evolution
- (2014) Yao Zheng et al. ACS Nano
- Development and Simulation of Sulfur-doped Graphene Supported Platinum with Exemplary Stability and Activity Towards Oxygen Reduction
- (2014) Drew Higgins et al. ADVANCED FUNCTIONAL MATERIALS
- 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
- Ionic Liquids at Electrified Interfaces
- (2014) Maxim V. Fedorov et al. CHEMICAL REVIEWS
- Rules of Boron-Nitrogen Doping in Defect Graphene Sheets: A First-Principles Investigation of Band-Gap Tuning and Oxygen Reduction Reaction Catalysis Capabilities
- (2014) Dipayan Sen et al. CHEMPHYSCHEM
- Toward New Fuel Cell Support Materials: A Theoretical and Experimental Study of Nitrogen-Doped Graphene
- (2014) Min Ho Seo et al. ChemSusChem
- 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
- 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
- Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods
- (2014) P. Ganesh et al. Journal of Chemical Theory and Computation
- How to Chemically Tailor Metal-Porphyrin-Like Active Sites on Carbon Nanotubes and Graphene for Minimal Overpotential in the Electrochemical Oxygen Evolution and Oxygen Reduction Reactions
- (2014) Mu-Jeng Cheng et al. Journal of Physical Chemistry C
- Interplay between Oxidized Monovacancy and Nitrogen Doping in Graphene
- (2014) Zhufeng Hou et al. Journal of Physical Chemistry C
- Improved Oxygen Reduction Performance of Pt–Ni Nanoparticles by Adhesion on Nitrogen-Doped Graphene
- (2014) Eduardo Gracia-Espino et al. Journal of Physical Chemistry C
- Graphene Oxide Supercapacitors: A Computer Simulation Study
- (2014) Andrew D. DeYoung 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
- First-Principles Studies of Lithium Adsorption and Diffusion on Graphene with Grain Boundaries
- (2014) Liu-Jiang Zhou et al. Journal of Physical Chemistry C
- Structure of Fe–Nx–C Defects in Oxygen Reduction Reaction Catalysts from First-Principles Modeling
- (2014) Edward F. Holby et al. Journal of Physical Chemistry C
- Effects of Oxygen-Containing Functional Groups on Supercapacitor Performance
- (2014) Sebastien Kerisit 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
- Understanding the Interface of Six-Shell Cuboctahedral and Icosahedral Palladium Clusters on Reduced Graphene Oxide: Experimental and Theoretical Study
- (2014) Eduardo Gracia-Espino et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Active Sites and Mechanisms for Oxygen Reduction Reaction on Nitrogen-Doped Carbon Alloy Catalysts: Stone–Wales Defect and Curvature Effect
- (2014) Guo-Liang Chai et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- 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
- Pt-based nanoarchitecture and catalyst design for fuel cell applications
- (2014) Namgee Jung et al. Nano Today
- Efficient simulations of the aqueous bio-interface of graphitic nanostructures with a polarisable model
- (2014) Zak E. Hughes et al. Nanoscale
- Mechanical properties of bulk carbon nanostructures: effect of loading and temperature
- (2014) Julia A. Baimova et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Geometric and electronic properties of graphene modified by “external” N-containing groups
- (2014) Xinde Wang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Influence of temperature on the capacitance of ionic liquid electrolytes on charged surfaces
- (2014) Jenel Vatamanu et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- 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
- Molecular dynamics simulations of the structure of the graphene–ionic liquid/alkali salt mixtures interface
- (2014) Trinidad Méndez-Morales et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- 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
- Boron doped defective graphene as a potential anode material for Li-ion batteries
- (2014) Rahul P. Hardikar et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A review of molecular modelling of electric double layer capacitors
- (2014) Ryan Burt 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
- Boron-doped graphene as a promising anode for Na-ion batteries
- (2014) Chen Ling 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
- First-principles study of multicontrol graphene doping using light-switching molecules
- (2014) J. P. Trinastic et al. PHYSICAL REVIEW B
- Graphene nucleation on a surface-molten copper catalyst: quantum chemical molecular dynamics simulations
- (2014) Hai-Bei Li et al. Chemical Science
- 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
- Pt monatomic wire supported on graphene nanoribbon for oxygen reduction reaction
- (2014) B. B. Xiao et al. RSC Advances
- Graphene in photovoltaic applications: organic photovoltaic cells (OPVs) and dye-sensitized solar cells (DSSCs)
- (2014) Dong Wook Chang et al. Journal of Materials Chemistry A
- Energetics and Kinetics of Li Intercalation in Irradiated Graphene Scaffolds
- (2013) J. Song et al. ACS Applied Materials & Interfaces
- Adsorption of Single Li and the Formation of Small Li Clusters on Graphene for the Anode of Lithium-Ion Batteries
- (2013) Xiaofeng Fan et al. ACS Applied Materials & Interfaces
- Reactive Potentials for Advanced Atomistic Simulations
- (2013) Tao Liang et al. Annual Review of Materials Research
- Density functional theory calculations of XPS binding energy shift for nitrogen-containing graphene-like structures
- (2013) K. Artyushkova et al. CHEMICAL COMMUNICATIONS
- Theoretical study on the interaction of pristine, defective and strained graphene with Fen and Nin (n=13, 38, 55) clusters
- (2013) Wei Song et al. CHEMICAL PHYSICS LETTERS
- Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties
- (2013) M. Saiful Islam et al. CHEMICAL SOCIETY REVIEWS
- First-principles study of graphene-lithium structures for battery applications
- (2013) Alper Buldum et al. JOURNAL OF APPLIED PHYSICS
- Graphdiyne: A promising anode material for lithium ion batteries with high capacity and rate capability
- (2013) Hongyu Zhang et al. JOURNAL OF APPLIED PHYSICS
- Capacitance enhancement via electrode patterning
- (2013) Tuan A. Ho et al. JOURNAL OF CHEMICAL PHYSICS
- Size effects on water adsorbed on hydrophobic probes at the nanometric scale
- (2013) C. Calero et al. JOURNAL OF CHEMICAL PHYSICS
- Polarizability effects in molecular dynamics simulations of the graphene-water interface
- (2013) Tuan A. Ho et al. JOURNAL OF CHEMICAL PHYSICS
- Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet
- (2013) Malay Kumar Rana et al. JOURNAL OF CHEMICAL PHYSICS
- Characterization of the Methane–Graphene Hydrophobic Interaction in Aqueous Solution from Ab Initio Simulations
- (2013) C. Calero et al. Journal of Chemical Theory and Computation
- Noncovalent Interactions of DNA Bases with Naphthalene and Graphene
- (2013) Yeonchoo Cho et al. Journal of Chemical Theory and Computation
- Graphitic Carbon–Water Nonbonded Interaction Parameters
- (2013) Yanbin Wu et al. JOURNAL OF PHYSICAL CHEMISTRY B
- The Effect of N and B Doping on Graphene and the Adsorption and Migration Behavior of Pt Atoms
- (2013) Christopher L. Muhich et al. Journal of Physical Chemistry C
- Curvature Effects on the Interfacial Capacitance of Carbon Nanotubes in an Ionic Liquid
- (2013) Eunsu Paek et al. Journal of Physical Chemistry C
- 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
- Stability and Hydrogen Affinity of Graphite-Supported Wires of Cu, Ag, Au, Ni, Pd, and Pt
- (2013) Germán J. Soldano et al. Journal of Physical Chemistry C
- Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring
- (2013) Ryan Jorn et al. Journal of Physical Chemistry C
- On the Origin of the Enhanced Supercapacitor Performance of Nitrogen-Doped Graphene
- (2013) Eunsu Paek et al. Journal of Physical Chemistry C
- Theoretical Study of the Interaction of Electron Donor and Acceptor Molecules with Graphene
- (2013) Tao Hu et al. Journal of Physical Chemistry C
- High-Loading Cobalt Oxide Coupled with Nitrogen-Doped Graphene for Oxygen Reduction in Anion-Exchange-Membrane Alkaline Fuel Cells
- (2013) Qinggang He et al. Journal of Physical Chemistry C
- Exploring Adsorption of Water and Ions on Carbon Surfaces Using a Polarizable Force Field
- (2013) Patric Schyman et al. Journal of Physical Chemistry Letters
- Feasibility of Lithium Storage on Graphene and Its Derivatives
- (2013) Yuanyue Liu et al. Journal of Physical Chemistry Letters
- Molecular Insights into Carbon Supercapacitors Based on Room-Temperature Ionic Liquids
- (2013) Guang Feng et al. Journal of Physical Chemistry Letters
- Adsorption of Small Organic Molecules on Graphene
- (2013) Petr Lazar et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Nanowire Templated Semihollow Bicontinuous Graphene Scrolls: Designed Construction, Mechanism, and Enhanced Energy Storage Performance
- (2013) Mengyu Yan et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- What Is the Contact Angle of Water on Graphene?
- (2013) Fereshte Taherian et al. LANGMUIR
- Simulation Insights for Graphene-Based Water Desalination Membranes
- (2013) Deepthi Konatham et al. LANGMUIR
- Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials
- (2013) Tao Liang et al. MATERIALS SCIENCE & ENGINEERING R-REPORTS
- Self-assembly of C4H-type hydrogenated graphene
- (2013) Zilong Liu et al. Nanoscale
- Dimension-tailored functional graphene structures for energy conversion and storage
- (2013) Jing Zhang et al. Nanoscale
- Anomalous stability of graphene containing defects covered by a water layer
- (2013) Ruixia Song et al. Nanoscale
- Structurally tailored graphene nanosheets as lithium ion battery anodes: an insight to yield exceptionally high lithium storage performance
- (2013) Xifei Li et al. Nanoscale
- Tunable doping and band gap of graphene on functionalized hexagonal boron nitride with hydrogen and fluorine
- (2013) Shaobin Tang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Boron-substituted graphyne as a versatile material with high storage capacities of Li and H2: a multiscale theoretical study
- (2013) Ruifeng Lu et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Influence of ionic liquid film thickness on ion pair distributions and orientations at graphene and vacuum interfaces
- (2013) Yong-Lei Wang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A molecular dynamics simulation study of the electric double layer and capacitance of [BMIM][PF6] and [BMIM][BF4] room temperature ionic liquids near charged surfaces
- (2013) Zongzhi Hu et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Li diffusion through doped and defected graphene
- (2013) Deya Das et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Improved performance of graphene doped with pyridinic N for Li-ion battery: a density functional theory model
- (2013) Xiang-kai Kong et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Relative contributions of quantum and double layer capacitance to the supercapacitor performance of carbon nanotubes in an ionic liquid
- (2013) Alexander J. Pak et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Computer simulations of ionic liquids at electrochemical interfaces
- (2013) Céline Merlet et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Interactions of platinum clusters with a graphite substrate
- (2013) G. Ramos-Sanchez et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Analysis of van der Waals density functional components: Binding and corrugation of benzene and C60on boron nitride and graphene
- (2013) Kristian Berland et al. PHYSICAL REVIEW B
- 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
- Adsorption and Diffusion of Li on Pristine and Defective Graphene
- (2012) Xiaofeng Fan et al. ACS Applied Materials & Interfaces
- Nanoscale Perturbations of Room Temperature Ionic Liquid Structure at Charged and Uncharged Interfaces
- (2012) Hua Zhou et al. ACS Nano
- Sulfur and Nitrogen Dual-Doped Mesoporous Graphene Electrocatalyst for Oxygen Reduction with Synergistically Enhanced Performance
- (2012) Ji Liang et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Exfoliated graphene-supported Pt and Pt-based alloys as electrocatalysts for direct methanol fuel cells
- (2012) Wen Qian et al. CARBON
- First principle study of the interaction and charge transfer between graphene and organic molecules
- (2012) Mei Chi et al. COMPUTATIONAL MATERIALS SCIENCE
- Ab initio study of the interactions between boron and nitrogen dopants in graphene
- (2012) Nabil Al-Aqtash et al. JOURNAL OF APPLIED PHYSICS
- Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
- (2012) Jiří Klimeš et al. JOURNAL OF CHEMICAL PHYSICS
- Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets
- (2012) A. M. Garay-Tapia et al. Journal of Chemical Theory and Computation
- Nitrogen-doped graphene nanosheets as anode materials for lithium ion batteries: a first-principles study
- (2012) Congcong Ma et al. JOURNAL OF MATERIALS CHEMISTRY
- Preventing the CO poisoning on Pt nanocatalyst using appropriate substrate: a first-principles study
- (2012) Yanan Tang et al. JOURNAL OF NANOPARTICLE RESEARCH
- Theoretical Characterization of X-ray Absorption, Emission, and Photoelectron Spectra of Nitrogen Doped along Graphene Edges
- (2012) Xianlong Wang et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Improving Platinum Catalyst Durability with a Doped Graphene Support
- (2012) Michael N. Groves et al. Journal of Physical Chemistry C
- Graphyne and Graphdiyne: Promising Materials for Nanoelectronics and Energy Storage Applications
- (2012) K. Srinivasu et al. Journal of Physical Chemistry C
- Molecular Dynamics Simulation Study of the Interfacial Structure and Differential Capacitance of Alkylimidazolium Bis(trifluoromethanesulfonyl)imide [Cnmim][TFSI] Ionic Liquids at Graphite Electrodes
- (2012) Jenel Vatamanu et al. Journal of Physical Chemistry C
- Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries
- (2012) Kevin Leung Journal of Physical Chemistry C
- Density Functional Theory Study of Ni–Nx/C Electrocatalyst for Oxygen Reduction in Alkaline and Acidic Media
- (2012) Shyam Kattel et al. Journal of Physical Chemistry C
- First-Principles Based Analysis of the Electrocatalytic Activity of the Unreconstructed Pt(100) Surface for Oxygen Reduction Reaction
- (2012) Byungchan Han et al. Journal of Physical Chemistry C
- Why the Band Gap of Graphene Is Tunable on Hexagonal Boron Nitride
- (2012) Erjun Kan 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
- Electrode/Electrolyte Interface in Sulfolane-Based Electrolytes for Li Ion Batteries: A Molecular Dynamics Simulation Study
- (2012) Lidan Xing et al. Journal of Physical Chemistry C
- Nanopatterning of Electrode Surfaces as a Potential Route to Improve the Energy Density of Electric Double-Layer Capacitors: Insight from Molecular Simulations
- (2012) Lidan Xing et al. Journal of Physical Chemistry Letters
- Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces?
- (2012) Céline Merlet et al. Journal of Physical Chemistry Letters
- Controlled Catalytic Properties of Platinum Clusters on Strained Graphene
- (2012) Gyubong Kim et al. Journal of Physical Chemistry Letters
- On the Atomistic Nature of Capacitance Enhancement Generated by Ionic Liquid Electrolyte Confined in Subnanometer Pores
- (2012) Lidan Xing et al. Journal of Physical Chemistry Letters
- A Computational Study of the Interfacial Structure and Capacitance of Graphene in [BMIM][PF6] Ionic Liquid
- (2012) Eunsu Paek et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Effect of Microstructure of Nitrogen-Doped Graphene on Oxygen Reduction Activity in Fuel Cells
- (2012) Lipeng Zhang et al. LANGMUIR
- Theoretical investigation of the use of doped graphene as a membrane support for effective CO removal in hydrogen fuel cells
- (2012) D. J. Durbin et al. MOLECULAR SIMULATION
- Engineering the electronic structure of epitaxial graphene by transfer doping and atomic intercalation
- (2012) U. Starke et al. MRS BULLETIN
- Variable charge many-body interatomic potentials
- (2012) Yun Kyung Shin et al. MRS BULLETIN
- Graphene-based materials for energy applications
- (2012) Jun Liu et al. MRS BULLETIN
- Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles
- (2012) Eunseok Lee et al. NANO LETTERS
- Probing the neutral graphene–ionic liquid interface: insights from molecular dynamics simulations
- (2012) Maxim V. Fedorov et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Specific ion effects in aqueous eletrolyte solutions confined within graphene sheets at the nanometric scale
- (2012) J. Sala et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Structure of the catalytic sites in Fe/N/C-catalysts for O2-reduction in PEM fuel cells
- (2012) Ulrike I. Kramm 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
- Doping of adsorbed graphene from defects and impurities in SiO2substrates
- (2012) Razvan A. Nistor et al. PHYSICAL REVIEW B
- Interplay between nitrogen dopants and native point defects in graphene
- (2012) Zhufeng Hou 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
- Designing band gap of graphene by B and N dopant atoms
- (2012) Pooja Rani et al. RSC Advances
- The Role of Chemistry in Graphene Doping for Carbon-Based Electronics
- (2011) Razvan A. Nistor et al. ACS Nano
- Carbon Monoxide-Tolerant Platinum Nanoparticle Catalysts on Defect-Engineered Graphene
- (2011) Gyubong Kim et al. ACS Nano
- Sulfur-Doped Graphene as an Efficient Metal-free Cathode Catalyst for Oxygen Reduction
- (2011) Zhi Yang et al. ACS Nano
- Doped Graphene Sheets As Anode Materials with Superhigh Rate and Large Capacity for Lithium Ion Batteries
- (2011) Zhong-Shuai Wu et al. ACS Nano
- Binding mechanisms of molecular oxygen and moisture to graphene
- (2011) Yinxiao Yang et al. APPLIED PHYSICS LETTERS
- Tunable electronic structures of graphene/boron nitride heterobilayers
- (2011) Yingcai Fan et al. APPLIED PHYSICS LETTERS
- Diffusion of Li+ ion on graphene: A DFT study
- (2011) Jiming Zheng et al. APPLIED SURFACE SCIENCE
- Graphene-based supercapacitors in the parallel-plate electrode configuration: Ionic liquidsversus organic electrolytes
- (2011) Youngseon Shim et al. FARADAY DISCUSSIONS
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Molecular-Dynamics-Based Study of the Collisions of Hyperthermal Atomic Oxygen with Graphene Using the ReaxFF Reactive Force Field
- (2011) Sriram Goverapet Srinivasan et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes
- (2011) Jiří Kysilka et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Molecular Simulations of the Electric Double Layer Structure, Differential Capacitance, and Charging Kinetics forN-Methyl-N-propylpyrrolidinium Bis(fluorosulfonyl)imide at Graphite Electrodes
- (2011) Jenel Vatamanu et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Effect of Hydrogen Termination on Carbon K-Edge X-ray Absorption Spectra of Nanographene
- (2011) Zhufeng Hou et al. Journal of Physical Chemistry C
- First-Principles Thermodynamics of Graphene Growth on Cu Surfaces
- (2011) Wenhua Zhang et al. Journal of Physical Chemistry C
- Graphene-Based Supercapacitors: A Computer Simulation Study
- (2011) Youngseon Shim et al. Journal of Physical Chemistry C
- Molecular Dynamics Simulation Studies of the Structure of a Mixed Carbonate/LiPF6 Electrolyte near Graphite Surface as a Function of Electrode Potential
- (2011) Jenel Vatamanu et al. Journal of Physical Chemistry C
- High Mobility and High Storage Capacity of Lithium in sp–sp2 Hybridized Carbon Network: The Case of Graphyne
- (2011) Hongyu Zhang 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
- Imidazolium Ionic Liquid Interfaces with Vapor and Graphite: Interfacial Tension and Capacitance from Coarse-Grained Molecular Simulations
- (2011) Céline Merlet et al. Journal of Physical Chemistry C
- Supercapacitor Capacitance Exhibits Oscillatory Behavior as a Function of Nanopore Size
- (2011) Guang Feng et al. Journal of Physical Chemistry Letters
- On the Influence of Surface Topography on the Electric Double Layer Structure and Differential Capacitance of Graphite/Ionic Liquid Interfaces
- (2011) Jenel Vatamanu et al. Journal of Physical Chemistry Letters
- Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations
- (2011) Ying Wang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Quasiparticle Band Gap Engineering of Graphene and Graphone on Hexagonal Boron Nitride Substrate
- (2011) Neerav Kharche et al. NANO LETTERS
- Conductance through Multilayer Graphene Films
- (2011) Marcelo A. Kuroda et al. NANO LETTERS
- 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
- Oxygen reduction reactions on pure and nitrogen-doped graphene: a first-principles modeling
- (2011) Danil W. Boukhvalov et al. Nanoscale
- On the mechanism of enhanced oxygen reduction reaction in nitrogen-doped graphene nanoribbons
- (2011) Heejin Kim et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- 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
- Electrode screening by ionic liquids
- (2011) R. M. Lynden-Bell et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Selective nitrogen doping in graphene: Enhanced catalytic activity for the oxygen reduction reaction
- (2011) Xianlong Wang et al. PHYSICAL REVIEW B
- Semiconducting Electronic Property of Graphene Adsorbed on (0001) Surfaces ofSiO2
- (2011) Thanh Cuong Nguyen et al. PHYSICAL REVIEW LETTERS
- Nonlinear Screening in Multilayer Graphene Systems
- (2011) Marcelo A. Kuroda et al. PHYSICAL REVIEW LETTERS
- Visualizing Individual Nitrogen Dopants in Monolayer Graphene
- (2011) L. Zhao et al. SCIENCE
- Synthesis Of Nitrogen-Doped Graphene Films For Lithium Battery Application
- (2010) Arava Leela Mohana Reddy et al. ACS Nano
- Chemical Doping of Large-Area Stacked Graphene Films for Use as Transparent, Conducting Electrodes
- (2010) Amal Kasry et al. ACS Nano
- Properties of graphene: a theoretical perspective
- (2010) D.S.L. Abergel et al. ADVANCES IN PHYSICS
- Ab initio studies of staggered Li adatoms on graphene
- (2010) R.E. Mapasha et al. COMPUTATIONAL MATERIALS SCIENCE
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Good Practices in Free-Energy Calculations
- (2010) Andrew Pohorille et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Influence of Polarization on Structural, Thermodynamic, and Dynamic Properties of Ionic Liquids Obtained from Molecular Dynamics Simulations
- (2010) Dmitry Bedrov et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Selectivity of Cobalt-Based Non-Platinum Oxygen Reduction Catalysts in the Presence of Methanol and Formic Acid
- (2010) Tim S. Olson et al. Journal of Physical Chemistry C
- Electronic Functionality in Graphene-Based Nanoarchitectures: Discovery and Design via First-Principles Modeling
- (2010) Aijun Du et al. Journal of Physical Chemistry Letters
- Molecular Insights into the Potential and Temperature Dependences of the Differential Capacitance of a Room-Temperature Ionic Liquid at Graphite Electrodes
- (2010) Jenel Vatamanu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Charge-transfer with graphene and nanotubes
- (2010) C.N.R. Rao et al. Materials Today
- Atmospheric Oxygen Binding and Hole Doping in Deformed Graphene on a SiO2Substrate
- (2010) Sunmin Ryu et al. NANO LETTERS
- Edge Effects on the Characteristics of Li Diffusion in Graphene
- (2010) Chananate Uthaisar et al. NANO LETTERS
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- (2010) Elad Pollak et al. NANO LETTERS
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- (2010) Paulo V C Medeiros et al. NANOTECHNOLOGY
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- (2010) Yong-Hui Zhang et al. NANOTECHNOLOGY
- Benchmark calculations of water–acene interaction energies: Extrapolation to the water–graphene limit and assessment of dispersion–corrected DFT methods
- (2010) Glen R. Jenness et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A new battery-charging method suggested by molecular dynamics simulations
- (2010) Ibrahim Abou Hamad et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Influence of temperature on the structure and dynamics of the [BMIM][PF6] ionic liquid/graphite interface
- (2010) Sergey A. Kislenko et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2010) Timothy Holme et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2010) Kevin Leung et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- DFT/CC investigation of physical adsorption on a graphite (0001) surface
- (2010) Miroslav Rubeš et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Energy gap tuning in graphene on hexagonal boron nitride bilayer system
- (2010) J. Sławińska et al. PHYSICAL REVIEW B
- Higher-accuracy van der Waals density functional
- (2010) Kyuho Lee et al. PHYSICAL REVIEW B
- Linear tuning of charge carriers in graphene by organic molecules and charge-transfer complexes
- (2010) J. T. Sun et al. PHYSICAL REVIEW B
- Band Engineering and Magnetic Doping of Epitaxial Graphene on SiC (0001)
- (2010) Thushari Jayasekera et al. PHYSICAL REVIEW LETTERS
- A metallic graphene layer adsorbed with lithium
- (2009) Chih-Kai Yang APPLIED PHYSICS LETTERS
- Electronic structure and band-gap modulation of graphene via substrate surface chemistry
- (2009) Philip Shemella et al. APPLIED PHYSICS LETTERS
- Bandgap engineering of graphene: A density functional theory study
- (2009) Lei Liu et al. APPLIED PHYSICS LETTERS
- First-principles molecular dynamics simulation of O2 reduction on nitrogen-doped carbon
- (2009) Yasuharu Okamoto APPLIED SURFACE SCIENCE
- Tuning the Electronic Structure of Graphene by Molecular Charge Transfer: A Computational Study
- (2009) Arun K Manna et al. Chemistry-An Asian Journal
- Transition metal and nitrogen doped carbon nanostructures
- (2009) Stanislav R. Stoyanov et al. COORDINATION CHEMISTRY REVIEWS
- Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
- (2009) Éamonn D. Murray et al. Journal of Chemical Theory and Computation
- Sn/graphene nanocomposite with 3D architecture for enhanced reversible lithium storage in lithium ion batteries
- (2009) Guoxiu Wang et al. JOURNAL OF MATERIALS CHEMISTRY
- Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
- (2009) Oleg Borodin JOURNAL OF PHYSICAL CHEMISTRY B
- Modeling the Binding Affinity of Peptides for Graphitic Surfaces. Influences of Aromatic Content and Interfacial Shape
- (2009) Susana M. Tomásio et al. Journal of Physical Chemistry C
- Nitrogen-Treated Graphite and Oxygen Electroreduction on Pyridinic Edge Sites
- (2009) Kiera A. Kurak et al. Journal of Physical Chemistry C
- DF-DFT-SAPT Investigation of the Interaction of a Water Molecule to Coronene and Dodecabenzocoronene: Implications for the Water−Graphite Interaction
- (2009) Glen R. Jenness et al. Journal of Physical Chemistry C
- Solubility of Lithium Salts Formed on the Lithium-Ion Battery Negative Electrode Surface in Organic Solvents
- (2009) Ken Tasaki et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Towards the computational design of solid catalysts
- (2009) J. K. Nørskov et al. Nature Chemistry
- Molecular dynamics simulation of the electrochemical interface between a graphite surface and the ionic liquid [BMIM][PF6]
- (2009) Sergey A. Kislenko et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The use of nanometer-sized hydrographene species for support material for fuel cell electrode catalysts: a theoretical proposal
- (2009) Takashi Yumura et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reaction
- (2009) Sheng-Feng Huang et al. PHYSICAL REVIEW B
- First-principles study of the interaction and charge transfer between graphene and metals
- (2009) P. A. Khomyakov et al. PHYSICAL REVIEW B
- n-Type Behavior of Graphene Supported on Si/SiO2 Substrates
- (2008) Hugo E. Romero et al. ACS Nano
- Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme
- (2008) Ota Bludský et al. JOURNAL OF CHEMICAL PHYSICS
- Including image charge effects in the molecular dynamics simulations of molecules on metal surfaces
- (2008) F. Iori et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Tuning the Electronic Structure of Graphene by an Organic Molecule
- (2008) Y. H. Lu et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Carbon Alloy Catalysts: Active Sites for Oxygen Reduction Reaction
- (2008) Takashi Ikeda et al. Journal of Physical Chemistry C
- Characterizing the Interaction of Pt and PtRu Clusters with Boron-Doped, Nitrogen-Doped, and Activated Carbon: Density Functional Theory Calculations and Parameterization
- (2008) Chethan K. Acharya et al. Journal of Physical Chemistry C
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- (2008) Celine Largeot et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Water Confined in Nanotubes and between Graphene Sheets: A First Principle Study
- (2008) Giancarlo Cicero et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Modelling the nanoscale patterning of nucleic acid base pairs deposited on graphite
- (2008) T. R. Walsh MOLECULAR PHYSICS
- Structure of water adsorbed on a single graphene sheet
- (2008) M. C. Gordillo et al. PHYSICAL REVIEW B
- Electronic structure of graphene and doping effect onSiO2
- (2008) Yong-Ju Kang et al. PHYSICAL REVIEW B
- First-principles study of metal adatom adsorption on graphene
- (2008) Kevin T. Chan et al. PHYSICAL REVIEW B
- Edge States and Magnetism in Carbon Nanotubes with Line Defects
- (2008) Simone S. Alexandre et al. PHYSICAL REVIEW LETTERS
- Doping Graphene with Metal Contacts
- (2008) G. Giovannetti et al. PHYSICAL REVIEW LETTERS
- Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
- (2008) John P. Perdew et al. PHYSICAL REVIEW LETTERS
- Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
- (2008) Alessandro Barducci et al. PHYSICAL REVIEW LETTERS
- Improvement of the structural and chemical properties of a commercial activated carbon for its application in electrochemical capacitors
- (2007) G. Lota et al. ELECTROCHIMICA ACTA
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