List of works - Aijun Du

2D-3D Mixed Organic-Inorganic Perovskite Layers for Solar Cells with Enhanced Efficiency and Stability Induced by n-Propylammonium Iodide Additives

scientific article published on 05 June 2019

A Heterostructure Coupling of Exfoliated Ni-Fe Hydroxide Nanosheet and Defective Graphene as a Bifunctional Electrocatalyst for Overall Water Splitting.

scientific article published on 3 March 2017

A density functional theory study of CO2 and N2 adsorption on aluminium nitride single walled nanotubes

A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy

scholarly article by Yan Jiao et al published October 2011 in Catalysis Today

A remarkable two-dimensional membrane for multifunctional gas separation: halogenated metal-free fused-ring polyphthalocyanine

scientific article published on 01 July 2018

A single boron atom doped boron nitride edge as a metal-free catalyst for N2 fixation

scientific article published on 02 January 2019

A theoretical insight into a feasible strategy for the fabrication of borophane

scientific article published on 01 June 2018

A water-dielectric capacitor using hydrated graphene oxide film

Ab initio study of two-dimensional PdPS as an ideal light harvester and promising catalyst for hydrogen evolution reaction

Adsorption and Dissociation of Ammonia Borane Outside and Inside Single-Walled Carbon Nanotubes: A Density Functional Theory Study

Adsorption of Carbon Dioxide and Nitrogen on Single-Layer Aluminum Nitride Nanostructures Studied by Density Functional Theory

scholarly article by Yan Jiao et al published 9 April 2010 in Journal of Physical Chemistry C

Anomalous Enhancement of Mechanical Properties in the Ammonia Adsorbed Defective Graphene

scientific article published on 26 September 2016

Anti-fouling graphene-based membranes for effective water desalination.

scientific article published on 14 February 2018

Asymmetrically Decorated, Doped Porous Graphene As an Effective Membrane for Hydrogen Isotope Separation

Atypical Defect Motions in Brittle Layered Sodium Titanate Nanowires

scientific article published on 04 October 2018

Auxetic and Ferroelastic Borophane: A Novel 2D Material with Negative Possion's Ratio and Switchable Dirac Transport Channels

scientific article published on 21 November 2016

Band inversion and topological aspects in a TiNI monolayer.

scientific article published on 22 July 2016

Boron Radicals Identified as the Source of the Unexpected Catalysis by Boron Nitride Nanosheets

scientific article published on 23 January 2019

C-BN Single-Walled Nanotubes from Hybrid Connection of BN/C Nanoribbons: Prediction by ab initio Density Functional Calculations

scientific article published on 01 February 2009

Calculations of helium separation via uniform pores of stanene-based membranes

scientific article published on 23 December 2015

Carbon nanodot decorated graphitic carbon nitride: new insights into the enhanced photocatalytic water splitting from ab initio studies.

scientific article published on 5 November 2015

Catalytic Effects of Subsurface Carbon in the Chemisorption of Hydrogen on a Mg(0001) Surface: an Ab-initio Study

scientific article published on 01 February 2006

Charge-controlled switchable CO2 capture on boron nitride nanomaterials

scientific article published on 24 May 2013

Charging assisted structural phase transitions in monolayer InSe.

scientific article

Cobalt-doped cadmium selenide colloidal nanowires

scientific article published on 06 October 2011

Combined electrophoretic deposition–anodization method to fabricate reduced graphene oxide–TiO2 nanotube films

scholarly article in RSC Advances, vol. 2 no. 21, 2012

Computation-aided Design of Single Atom Catalysts for One-pot CO2 Capture, Activation and Conversion

scientific article published on 19 October 2018

Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis.

scientific article published on 6 June 2017

Computational exploration of two-dimensional silicon diarsenide and germanium arsenide for photovoltaic applications.

scientific article

Computational study of methyl derivatives of ammonia borane for hydrogen storage.

scientific article published on 3 September 2008

Defect Graphene as a Trifunctional Catalyst for Electrochemical Reactions

scientific article published on 13 September 2016

Defective Graphene on the Transition-Metal Surface: Formation of Efficient Bifunctional Catalysts for Oxygen Evolution/Reduction Reactions in Alkaline Media

scientific article published on 06 May 2019

Density Functional Theory Calculations of the Stacking-Dependent Optoelectronic Properties of 2D GeSe/SnS Heterobilayers: Implications for Photovoltaics

scientific article published in 2022

Density Functional Theory Investigation of Carbon Dots as Hole-transport Material in Perovskite Solar Cells

scientific article published on 08 October 2018

Dimensionality-Controlled Surface Passivation for Enhancing Performance and Stability of Perovskite Solar Cells via Triethylenetetramine Vapor

scientific article published on 22 January 2020

Dirac State in the FeB2 Monolayer with Graphene-Like Boron Sheet

scientific article published on 31 August 2016

Dots versus Antidots: Computational Exploration of Structure, Magnetism, and Half-Metallicity in Boron−Nitride Nanostructures

scholarly article by Aijun Du et al published 2 December 2009 in Journal of the American Chemical Society

Electric field controlled CO2 capture and CO2/N2 separation on MoS2 monolayers.

scientific article

Electrocatalytically Switchable CO2Capture: First Principle Computational Exploration of Carbon Nanotubes with Pyridinic Nitrogen

scientific article published on 01 February 2014

Electronic Functionality in Graphene-Based Nanoarchitectures: Discovery and Design via First-Principles Modeling

scientific article published on 23 December 2010

Field-effect transistors fabricated from diluted magnetic semiconductor colloidal nanowires.

scientific article

First Principle Study of Hydrogenation of MgB 2 : An Important Step Toward Reversible Hydrogen Storage in the Coupled LiBH 4 /MgH 2 System

scientific article published on 01 July 2009

First-Principle Study of Adsorption of Hydrogen on Ti-Doped Mg(0001) Surface

scientific article published on 01 November 2006

First-Principles Prediction of Metal-Free Magnetism and Intrinsic Half-Metallicity in Graphitic Carbon Nitride

scientific article published on 11 May 2012

First-Principles Prediction of Spin-Polarized Multiple Dirac Rings in Manganese Fluoride.

scientific article published on 7 July 2017

First-Principles Prediction of a Room-Temperature Ferromagnetic Janus VSSe Monolayer with Piezoelectricity, Ferroelasticity, and Large Valley Polarization

scientific article published on 18 January 2019

First-Principles Study of Electrocatalytically Reversible CO2 Capture on Graphene-like C3 N

scientific article published on 14 August 2018

First-principles screening of novel ferroelectric MXene phases with a large piezoelectric response and unusual auxeticity

scientific article published on 16 October 2020

Formation energies of low-indexed surfaces of tin dioxide terminated by nonmetals

Formation of Single-Walled Carbon Nanotube via the Interaction of Graphene Nanoribbons: Ab Initio Density Functional Calculations

scientific article published on 10 October 2007

Free-radical gases on two-dimensional transition-metal disulfides (XS2, X = Mo/W): robust half-metallicity for efficient nitrogen oxide sensors.

scientific article

Galvanic replacement of liquid metal galinstan with Pt for the synthesis of electrocatalytically active nanomaterials

scientific article published on 01 May 2019

Gas Protection of Two-Dimensional Nanomaterials from High-Energy Impacts

scientific article (publication date: 19 October 2016)

Grafting Cobalt Diselenide on Defective Graphene for Enhanced Oxygen Evolution Reaction

scientific article published on 16 August 2018

Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification

scientific article published on 27 September 2011

Graphene-covered perovskites: an effective strategy to enhance light absorption and resist moisture degradation

scientific article published in 2015

Graphene-like Two-Dimensional Ionic Boron with Double Dirac Cones at Ambient Condition.

scientific article published on 6 April 2016

Group 14 element-based non-centrosymmetric quantum spin Hall insulators with large bulk gap

scientific article published on 8 September 2015

H2 purification by functionalized graphdiyne – role of nitrogen doping

High-mobility anisotropic transport in few-layer γ-B28 films

scientific article published on 29 November 2016

Hindered Formation of Photoinactive δ-FAPbI3 Phase and Hysteresis-Free Mixed-Cation Planar Heterojunction Perovskite Solar Cells with Enhanced Efficiency via Potassium Incorporation

scientific article published on 11 April 2018

How to achieve maximum charge carrier loading on heteroatom-substituted graphene nanoribbon edges: density functional theory study

Hybrid Graphene/Titania Nanocomposite: Interface Charge Transfer, Hole Doping, and Sensitization for Visible Light Response

scientific article published on 01 April 2011

Hybrid graphene and graphitic carbon nitride nanocomposite: gap opening, electron-hole puddle, interfacial charge transfer, and enhanced visible light response.

scientific article published on 27 February 2012

Hydrogen Spillover Mechanism on a Pd-Doped Mg Surface as Revealed by ab initio Density Functional Calculation

scientific article published on 31 July 2007

Hydrogen evolution by a metal-free electrocatalyst

scientific article published on 28 April 2014

Hydrogenated borophene as a stable two-dimensional Dirac material with an ultrahigh Fermi velocity

scientific article published in October 2016

In-plane graphene/boron-nitride heterostructures as an efficient metal-free electrocatalyst for the oxygen reduction reaction.

scientific article

Insights into the mechanism of the reaction between tetrachloro-p-benzoquinone and hydrogen peroxide and their implications in the catalytic role of water molecules in producing the hydroxyl radial.

scientific article

Interaction of Water with the Fluorine-Covered Anatase TiO2 (001) Surface

Lithium-Catalyzed Dehydrogenation of Ammonia Borane within Mesoporous Carbon Framework for Chemical Hydrogen Storage

article by Li Li et al published 23 January 2009 in Advanced Functional Materials

Metal-Free Single Atom Catalyst for N2 Fixation Driven by Visible Light

scientific article published on 17 October 2018

Metallic and Carbon Nanotube-Catalyzed Coupling of Hydrogenation in Magnesium

scientific article published on 23 November 2007

Methane activation on Fe4 cluster: A density functional theory study

Mg-Based Nanocomposites with High Capacity and Fast Kinetics for Hydrogen Storage

scientific article published on 01 June 2006

Modelling carbon membranes for gas and isotope separation

scientific article

Molecule-Induced Conformational Change in Boron Nitride Nanosheets with Enhanced Surface Adsorption

scholarly article

Multiferroic decorated Fe2O3 monolayer predicted from first principles

scientific article published on 07 July 2020

Multifunctional Porous Graphene for Nanoelectronics and Hydrogen Storage: New Properties Revealed by First Principle Calculations

scientific article published on 01 March 2010

Nanoporous Graphitic-C3N4@Carbon Metal-Free Electrocatalysts for Highly Efficient Oxygen Reduction

scientific article published on 29 November 2011

Nanosheets Co3O4 Interleaved with Graphene for Highly Efficient Oxygen Reduction.

scientific article published on 8 September 2015

Neutral and charged boron-doped fullerenes for CO2 adsorption

scientific article (publication date: 2014)

Non-covalent surface modification of boron nitride nanotubes for enhanced catalysis

scientific article published on 01 January 2014

Novel Excitonic Solar Cells in Phosphorene-TiO2 Heterostructures with Extraordinary Charge Separation Efficiency. ⬇️

scientific article published on 4 May 2016

Plasmonic nanostructures to enhance catalytic performance of zeolites under visible light

scientific article published on 22 January 2014

Polymorphism of low dimensional boron nanomaterials driven by electrostatic gating: a computational discovery

scientific article published on 29 March 2020

Predicting Novel 2D MB2 (M = Ti, Hf, V, Nb, Ta) Monolayers with Ultrafast Dirac Transport Channel and Electron-Orbital Controlled Negative Poisson's Ratio

scientific article published on 06 May 2019

Predicting Single-Layer Technetium Dichalcogenides (TcX₂, X = S, Se) with Promising Applications in Photovoltaics and Photocatalysis

scientific article

Predicting Two-Dimensional C3B/C3N Van Der Waals P-N Heterojunction with Strong Interlayer Electron Coupling and Enhanced Photocurrent.

scientific article

Predicting a graphene-like WB4 nanosheet with a double Dirac cone, an ultra-high Fermi velocity and significant gap opening by spin-orbit coupling.

scientific article published on 6 February 2017

Predicting a new phase (T'') of two-dimensional transition metal di-chalcogenides and strain-controlled topological phase transition.

scientific article published in December 2015

Predicting the strain-mediated topological phase transition in 3D cubic ThTaN3.

scientific article

Prediction of room-temperature ferromagnetism and large perpendicular magnetic anisotropy in a planar hypercoordinate FeB3 monolayer

scientific article published on 25 November 2020

Reversible Intercalation of Multivalent Al3+ Ions into Potassium-Rich Cryptomelane Nanowires for Aqueous Rechargeable Al-Ion Batteries

scientific article published on 24 June 2019

Rhombohedral Lanthanum Manganite: a New Class of Dirac Half-Metal with Promising Potential in Spintronics

scientific article published on 11 October 2018

Silicene catalysts for CO2 hydrogenation: the number of layers controls selectivity

scientific article published on 01 April 2019

Simplest MOF Units for Effective Photodriven Hydrogen Evolution Reaction

scientific article published on 10 July 2018

Single Atom (Pd/Pt) Supported on Graphitic Carbon Nitride as an Efficient Photocatalyst for Visible-Light Reduction of Carbon Dioxide.

scientific article published on 26 April 2016

Single Layer Bismuth Iodide: Computational Exploration of Structural, Electrical, Mechanical and Optical Properties

scientific article

Single layer lead iodide: computational exploration of structural, electronic and optical properties, strain induced band modulation and the role of spin-orbital-coupling

scientific article published on 27 August 2015

Single tungsten atom supported on N-doped graphyne as a high-performance electrocatalyst for nitrogen fixation under ambient conditions

scientific article published on 08 January 2019

Sodium and Lithium Storage Properties of Spray-Dried Molybdenum Disulfide-Graphene Hierarchical Microspheres

scientific article

Solvent Effect on Supramolecular Self-Assembly of Chlorophylls a on Chemically Reduced Graphene Oxide

scientific article published on 21 October 2020

Strain engineering of selective chemical adsorption on monolayer MoS2.

scientific article published in May 2014

Strong Coupling of MoS2 Nanosheets and Nitrogen-Doped Graphene for High-Performance Pseudocapacitance Lithium Storage

scientific article published on 23 May 2018

Structural and Electronic Properties of Layered Arsenic and Antimony Arsenide

scientific article published on 13 March 2015

Substantial Band-Gap Tuning and a Strain-Controlled Semiconductor to Gapless/Band-Inverted Semimetal Transition in Rutile Lead/Stannic Dioxide

scientific article published on 22 September 2016

Surface plasmon-enhanced zeolite catalysis under light irradiation and its correlation with molecular polarity of reactants.

scientific article published on 3 July 2014

Tailoring the Interfacial Interactions of van der Waals 1T-MoS2/C60 Heterostructures for High-Performance Hydrogen Evolution Reaction Electrocatalysis

scientific article published on 08 October 2020

The Role of Ti as a Catalyst for the Dissociation of Hydrogen on a Mg(0001) Surface

scientific article published on 01 September 2005

The effect of Fe doping on adsorption of CO2/N2within carbon nanotubes: a density functional theory study with dispersion corrections

scientific article published on 26 August 2009

Theoretical study of two states reactivity of methane activation on iron atom and iron dimer

Ti3C2 MXene co-catalyst on metal sulfide photo-absorbers for enhanced visible-light photocatalytic hydrogen production.

scientific article published on 3 January 2017

Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations

scientific article published on 25 October 2017

Tuning the Intermolecular Electron Transfer of Low-Dimensional and Metal-Free BCN/C<sub>60</sub> Electrocatalysts via Interfacial Defects for Efficient Hydrogen and Oxygen Electrochemistry

scientific article published on 05 January 2021

Two-Dimensional Boron Hydride Sheets: High Stability, Massless Dirac Fermions, and Excellent Mechanical Properties

scientific article published on 27 July 2016

Two-dimensional GeP3 as a high capacity electrode material for Li-ion batteries.

scientific article

Two-dimensional ferroelectric topological insulators in functionalized atomically thin bismuth layers

scholarly article in Physical Review B, vol. 97 no. 7, February 2018

Ultrathin Cobaltosic Oxide Nanosheets as an Effective Sulfur Encapsulation Matrix with Strong Affinity Toward Polysulfides.

scientific article

Understanding the Enhancement in Photoelectrochemical Properties of Photocatalytically Prepared TiO2-Reduced Graphene Oxide Composite

scholarly article by Nicholas J. Bell et al published 9 March 2011 in Journal of Physical Chemistry C

Van der Waals-corrected density functional theory: benchmarking for hydrogen–nanotube and nanotube–nanotube interactions

scientific article published on 09 August 2005

Versatile Single-Layer Sodium Phosphidostannate(II): Strain-Tunable Electronic Structure, Excellent Mechanical Flexibility, and an Ideal Gap for Photovoltaics

scientific article

Versatile two-dimensional silicon diphosphide (SiP2) for photocatalytic water splitting.

scientific article published on 21 March 2018

List of works by Aijun Du

2D-3D Mixed Organic-Inorganic Perovskite Layers for Solar Cells with Enhanced Efficiency and Stability Induced by n-Propylammonium Iodide Additives

A Heterostructure Coupling of Exfoliated Ni-Fe Hydroxide Nanosheet and Defective Graphene as a Bifunctional Electrocatalyst for Overall Water Splitting.

A density functional theory study of CO2 and N2 adsorption on aluminium nitride single walled nanotubes

A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy

A remarkable two-dimensional membrane for multifunctional gas separation: halogenated metal-free fused-ring polyphthalocyanine

A single boron atom doped boron nitride edge as a metal-free catalyst for N2 fixation

A theoretical insight into a feasible strategy for the fabrication of borophane

A water-dielectric capacitor using hydrated graphene oxide film

Ab initio study of two-dimensional PdPS as an ideal light harvester and promising catalyst for hydrogen evolution reaction

Adsorption and Dissociation of Ammonia Borane Outside and Inside Single-Walled Carbon Nanotubes: A Density Functional Theory Study

Adsorption of Carbon Dioxide and Nitrogen on Single-Layer Aluminum Nitride Nanostructures Studied by Density Functional Theory

Anomalous Enhancement of Mechanical Properties in the Ammonia Adsorbed Defective Graphene

Anti-fouling graphene-based membranes for effective water desalination.

Asymmetrically Decorated, Doped Porous Graphene As an Effective Membrane for Hydrogen Isotope Separation

Atypical Defect Motions in Brittle Layered Sodium Titanate Nanowires

Auxetic and Ferroelastic Borophane: A Novel 2D Material with Negative Possion's Ratio and Switchable Dirac Transport Channels

Band inversion and topological aspects in a TiNI monolayer.

Boron Radicals Identified as the Source of the Unexpected Catalysis by Boron Nitride Nanosheets

C-BN Single-Walled Nanotubes from Hybrid Connection of BN/C Nanoribbons: Prediction by ab initio Density Functional Calculations

Calculations of helium separation via uniform pores of stanene-based membranes

Carbon nanodot decorated graphitic carbon nitride: new insights into the enhanced photocatalytic water splitting from ab initio studies.

Catalytic Effects of Subsurface Carbon in the Chemisorption of Hydrogen on a Mg(0001) Surface: an Ab-initio Study

Charge-controlled switchable CO2 capture on boron nitride nanomaterials

Charging assisted structural phase transitions in monolayer InSe.

Cobalt-doped cadmium selenide colloidal nanowires

Combined electrophoretic deposition–anodization method to fabricate reduced graphene oxide–TiO2 nanotube films

Computation-aided Design of Single Atom Catalysts for One-pot CO2 Capture, Activation and Conversion

Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis.

Computational exploration of two-dimensional silicon diarsenide and germanium arsenide for photovoltaic applications.

Computational study of methyl derivatives of ammonia borane for hydrogen storage.

Defect Graphene as a Trifunctional Catalyst for Electrochemical Reactions

Defective Graphene on the Transition-Metal Surface: Formation of Efficient Bifunctional Catalysts for Oxygen Evolution/Reduction Reactions in Alkaline Media

Density Functional Theory Calculations of the Stacking-Dependent Optoelectronic Properties of 2D GeSe/SnS Heterobilayers: Implications for Photovoltaics

Density Functional Theory Investigation of Carbon Dots as Hole-transport Material in Perovskite Solar Cells

Dimensionality-Controlled Surface Passivation for Enhancing Performance and Stability of Perovskite Solar Cells via Triethylenetetramine Vapor

Dirac State in the FeB2 Monolayer with Graphene-Like Boron Sheet

Dots versus Antidots: Computational Exploration of Structure, Magnetism, and Half-Metallicity in Boron−Nitride Nanostructures

Electric field controlled CO2 capture and CO2/N2 separation on MoS2 monolayers.

Electrocatalytically Switchable CO2Capture: First Principle Computational Exploration of Carbon Nanotubes with Pyridinic Nitrogen

Electronic Functionality in Graphene-Based Nanoarchitectures: Discovery and Design via First-Principles Modeling

Field-effect transistors fabricated from diluted magnetic semiconductor colloidal nanowires.

First Principle Study of Hydrogenation of MgB 2 : An Important Step Toward Reversible Hydrogen Storage in the Coupled LiBH 4 /MgH 2 System

First-Principle Study of Adsorption of Hydrogen on Ti-Doped Mg(0001) Surface

First-Principles Prediction of Metal-Free Magnetism and Intrinsic Half-Metallicity in Graphitic Carbon Nitride

First-Principles Prediction of Spin-Polarized Multiple Dirac Rings in Manganese Fluoride.

First-Principles Prediction of a Room-Temperature Ferromagnetic Janus VSSe Monolayer with Piezoelectricity, Ferroelasticity, and Large Valley Polarization

First-Principles Study of Electrocatalytically Reversible CO2 Capture on Graphene-like C3 N

First-principles screening of novel ferroelectric MXene phases with a large piezoelectric response and unusual auxeticity

Formation energies of low-indexed surfaces of tin dioxide terminated by nonmetals

Formation of Single-Walled Carbon Nanotube via the Interaction of Graphene Nanoribbons: Ab Initio Density Functional Calculations

Free-radical gases on two-dimensional transition-metal disulfides (XS2, X = Mo/W): robust half-metallicity for efficient nitrogen oxide sensors.

Galvanic replacement of liquid metal galinstan with Pt for the synthesis of electrocatalytically active nanomaterials

Gas Protection of Two-Dimensional Nanomaterials from High-Energy Impacts

Grafting Cobalt Diselenide on Defective Graphene for Enhanced Oxygen Evolution Reaction

Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification

Graphene-covered perovskites: an effective strategy to enhance light absorption and resist moisture degradation

Graphene-like Two-Dimensional Ionic Boron with Double Dirac Cones at Ambient Condition.

Group 14 element-based non-centrosymmetric quantum spin Hall insulators with large bulk gap

H2 purification by functionalized graphdiyne – role of nitrogen doping

High-mobility anisotropic transport in few-layer γ-B28 films

Hindered Formation of Photoinactive δ-FAPbI3 Phase and Hysteresis-Free Mixed-Cation Planar Heterojunction Perovskite Solar Cells with Enhanced Efficiency via Potassium Incorporation

How to achieve maximum charge carrier loading on heteroatom-substituted graphene nanoribbon edges: density functional theory study

Hybrid Graphene/Titania Nanocomposite: Interface Charge Transfer, Hole Doping, and Sensitization for Visible Light Response

Hybrid graphene and graphitic carbon nitride nanocomposite: gap opening, electron-hole puddle, interfacial charge transfer, and enhanced visible light response.

Hydrogen Spillover Mechanism on a Pd-Doped Mg Surface as Revealed by ab initio Density Functional Calculation

Hydrogen evolution by a metal-free electrocatalyst

Hydrogenated borophene as a stable two-dimensional Dirac material with an ultrahigh Fermi velocity

In-plane graphene/boron-nitride heterostructures as an efficient metal-free electrocatalyst for the oxygen reduction reaction.

Insights into the mechanism of the reaction between tetrachloro-p-benzoquinone and hydrogen peroxide and their implications in the catalytic role of water molecules in producing the hydroxyl radial.

Interaction of Water with the Fluorine-Covered Anatase TiO2 (001) Surface

Lithium-Catalyzed Dehydrogenation of Ammonia Borane within Mesoporous Carbon Framework for Chemical Hydrogen Storage

Metal-Free Single Atom Catalyst for N2 Fixation Driven by Visible Light

Metallic and Carbon Nanotube-Catalyzed Coupling of Hydrogenation in Magnesium

Methane activation on Fe4 cluster: A density functional theory study

Mg-Based Nanocomposites with High Capacity and Fast Kinetics for Hydrogen Storage

Modelling carbon membranes for gas and isotope separation

Molecule-Induced Conformational Change in Boron Nitride Nanosheets with Enhanced Surface Adsorption

Multiferroic decorated Fe2O3 monolayer predicted from first principles

Multifunctional Porous Graphene for Nanoelectronics and Hydrogen Storage: New Properties Revealed by First Principle Calculations