List of works - Chenghua Sun

A DFT study of planar vs. corrugated graphene-like carbon nitride (g-C3N4) and its role in the catalytic performance of CO2 conversion

scientific article published on 24 June 2016

A Terbium-Organic Framework Material for Highly Sensitive Sensing of Fe3+in Aqueous and Biological Systems: Experimental Studies and Theoretical Analysis

A formation mechanism of oxygen vacancies in a MnO2 monolayer: a DFT + U study

scientific article published on 16 May 2011

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

An in situ assembled WO3-TiO2 vertical heterojunction for enhanced Z-scheme photocatalytic activity

scientific article published on 09 April 2020

An intensified π-hole in beryllium-doped boron nitride meshes: its determinant role in CO2 conversion into hydrocarbon fuels

scientific article published on 04 February 2016

Atomic-Scale Observation of Vapor-Solid Nanowire Growth via Oscillatory Mass Transport.

scientific article published on 9 December 2015

Band-to-Band Visible-Light Photon Excitation and Photoactivity Induced by Homogeneous Nitrogen Doping in Layered Titanates

scholarly article by Gang Liu et al published 14 April 2009 in Chemistry of Materials

Bandgap narrowing of titanium oxide nanosheets: homogeneous doping of molecular iodine for improved photoreactivity

scholarly article by Gang Liu et al published 2011 in Journal of Materials Chemistry

Chapter 6. DFT Modelling Tools in CO2 Conversion: Reaction Mechanism Screening and Analysis

Comparative Studies of Hyperhomodesmotic Reactions for the Calculation of Standard Heats of Formation of Fullerenes

scientific article published on 01 January 2006

Computational Design of Single-Molybdenum Catalysts for the Nitrogen Reduction Reaction

Computational Study of MoN2 Monolayer as Electrochemical Catalysts for Nitrogen Reduction

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

scientific article published on 3 September 2008

Confinement of carbon dots localizing to the ultrathin layered double hydroxides toward simultaneous triple-mode bioimaging and photothermal therapy

scientific article published on 27 February 2018

Density functional theory study on adsorption of Pt nanoparticle on graphene

Destabilization of Mg-H bonding through nano-interfacial confinement by unsaturated carbon for hydrogen desorption from MgH2

scientific article published on 13 March 2013

Effects of the Particle Size of BaTiO₃ Fillers on Fabrication and Dielectric Properties of BaTiO₃/Polymer/Al Films for Capacitor Energy-Storage Application

scientific article published on 31 January 2019

Efficient Promotion of Anatase TiO2 Photocatalysis via Bifunctional Surface-Terminating Ti−O−B−N Structures

scholarly article by Gang Liu et al published 17 June 2009 in Journal of Physical Chemistry C

Electro-synthesis of ammonia from nitrogen at ambient temperature and pressure in ionic liquids

article by Fengling Zhou et al published 2017 in Energy and Environmental Science

Electrocatalytic dinitrogen reduction reaction on silicon carbide: a density functional theory study

scientific article published on 22 September 2020

Experimental and Computational Investigation of the Optical, Electronic, and Electrochemical Properties of Hydrogenated α-Fe2O3

scientific article published on 24 July 2017

Experimental and theoretical study of the oxidation of ventilation air methane over Fe2O3 and CuO

scientific article published on 01 June 2015

Feasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study

scientific article published on 19 May 2017

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

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

Functional anion concept: effect of fluorine anion on hydrogen storage of sodium alanate

scientific article published on 15 September 2006

Growth velocity and direct length-sorted growth of short single-walled carbon nanotubes by a metal-catalyst-free chemical vapor deposition process

scientific article published on 01 November 2009

Hierarchical structures of single-crystalline anatase TiO2 nanosheets dominated by {001} facets

scientific article published on 12 January 2011

Hierarchically Ordered Nanochannel Array Membrane Reactor with Three-Dimensional Electrocatalytic Interfaces for Electrohydrogenation of CO2 to Alcohol

Higher charge/discharge rates of lithium-ions across engineered TiO2 surfaces leads to enhanced battery performance

scientific article published on 27 July 2010

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

Hydrogen Evolution in [NiFe] Hydrogenases: A Case of Heterolytic Approach between Proton and Hydride

scientific article published on 12 February 2019

Hydrogen Incorporation and Storage in Well-Defined Nanocrystals of Anatase Titanium Dioxide

article

Hydrogen bonding effect between active site and protein environment on catalysis performance in H2-producing [NiFe] hydrogenases

scientific article published on 19 February 2018

Hydrothermal Stability of {001} Faceted Anatase TiO2

scientific article published on 9 August 2011

Impact of H-termination on the nitrogen reduction reaction of molybdenum carbide as an electrochemical catalyst

scientific article published on 01 September 2018

Importance of oxygen in the metal-free catalytic growth of single-walled carbon nanotubes from SiO(x) by a vapor-solid-solid mechanism

scientific article published on 14 December 2010

Improved catalytic combustion of methane using CuO nanobelts with predominantly (001) surfaces

scientific article published on 24 September 2018

Improved visible light absorption of HTaWO6 induced by nitrogen doping: An experimental and theoretical study

Inhomogeneous charge transfer within monolayer zinc phthalocyanine absorbed on TiO2(110)

scientific article published on 01 April 2012

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

In Situ Observation of Hydrogen-Induced Surface Faceting for Palladium-Copper Nanocrystals at Atmospheric Pressure.

scientific article published on 4 September 2016

Iodine doped anatase TiO2 photocatalyst with ultra-long visible light response: correlation between geometric/electronic structures and mechanisms

article

Lattice Distortion Oriented Angular Self-Assembly of Monolayer Titania Sheets

scientific article published in 2011

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 link: A strategy to combine graphene and titanium dioxide for enhanced hydrogen production

scholarly article by Zhouyou Wang et al published December 2016 in International Journal of Hydrogen Energy

Morphological evolution and electronic alteration of ZnO nanomaterials induced by Ni/Fe co-doping

scientific article published in July 2014

N-Doped CsTaWO6 as a New Photocatalyst for Hydrogen Production from Water Splitting Under Solar Irradiation

article

Nanosized anatase TiO2 single crystals for enhanced photocatalytic activity

scientific article published on 27 November 2009

Nitrogen doping in ion-exchangeable layered tantalate towards visible-light induced water oxidation

scientific article published on 18 April 2011

Nitrogen-doped titania nanosheets towards visible light response

article

Photocatalytic Hydrogen Production from Water Using N-Doped Ba5Ta4O15 under Solar Irradiation

article

Preparation of new sulfur-doped and sulfur/nitrogen co-doped CsTaWO6 photocatalysts for hydrogen production from water under visible light

article

Promising prospects for 2D d2–d4 M3C2 transition metal carbides (MXenes) in N2 capture and conversion into ammonia

Proposing the prospects of Ti3CN transition metal carbides (MXenes) as anodes of Li-ion batteries: a DFT study.

scientific article published on 25 November 2016

Rapid and sensitive biomarker detection using molecular imprinting polymer hydrogel and surface-enhanced Raman scattering.

scientific article published on 24 January 2018

Real-Time Observation of Reconstruction Dynamics on TiO2(001) Surface under Oxygen via an Environmental Transmission Electron Microscope.

scientific article published on 11 December 2015

Self-Assembly and Cathodoluminescence of Microbelts from Cu-Doped Boron Nitride Nanotubes

scientific article published on 01 August 2008

SiS nanosheets as a promising anode material for Li-ion batteries: a computational study.

scientific article published on 14 March 2017

Single-Boron Catalysts for Nitrogen Reduction Reaction

scientific article published on 06 February 2019

Site-dependent charge transfer at the Pt(111)-ZnPc interface and the effect of iodine ⬇️

scientific article published on 01 May 2014

Solvothermal synthesis and photoreactivity of anatase TiO(2) nanosheets with dominant {001} facets.

scientific article published in March 2009

Stability of Supershort Single-Walled Carbon Nanotubes

scientific article published on 01 June 2005

Strain energies due to nonplanar distortion of fullerenes and their dependence on structural motifs

scientific article published on 01 January 2006

Strong Interaction between Gold and Anatase TiO2(001) Predicted by First Principle Studies

Sulfur doped anatase TiO2 single crystals with a high percentage of {001} facets

scientific article published on 01 June 2010

Surface concentration dependent structures of iodine on Pd(110)

scientific article published on 01 November 2012

Surfactant-Assisted Phase-Selective Synthesis of New Cobalt MOFs and Their Efficient Electrocatalytic Hydrogen Evolution Reaction.

scientific article published in August 2017

Synergistic Effects of B/N Doping on the Visible-Light Photocatalytic Activity of Mesoporous TiO2

scientific article published on 01 January 2008

Synergistic effects of heteroatom-decorated MXene catalysts for CO reduction reactions

scientific article published on 22 July 2020

The Impact of Timing of Introduction of Solids on Infant Body Mass Index.

scientific article published on 20 September 2016

The Role of Atomic Vacancy on Water Dissociation over Titanium Dioxide Nanosheet: A Density Functional Theory Study

scholarly article by Chenghua Sun et al published 17 January 2012 in Journal of Physical Chemistry C

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

The examination of graphene oxide for rechargeable lithium storage as a novel cathode material

article by Da-Wei Wang et al published 2013 in Journal of Materials Chemistry A

Ti(0.89)Si(0.11)O2 single crystals bound by high-index {201} facets showing enhanced visible-light photocatalytic hydrogen evolution

scientific article published on 01 March 2013

Titania polymorphs derived from crystalline titanium diboride

scholarly article by Gang Liu et al published 2009 in CrystEngComm

Titania-water interactions: a review of theoretical studies

article

Trace-Level Fluorination of Mesoporous TiO2 Improves Photocatalytic and Pb(II) Adsorbent Performances

scientific article published on 12 November 2020

Transition-metal-doped Fe2O3 nanoparticles for oxygen evolution reaction

Tuning the Hydrogen Evolution Performance of Metallic 2D Tantalum Disulfide by Interfacial Engineering

scientific article published on 27 September 2019

Ultra-thin anatase TiO2nanosheets dominated with {001} facets: thickness-controlled synthesis, growth mechanism and water-splitting properties

scientific article published in 2011

Ultraselective Monovalent Metal Ion Conduction in a Three-Dimensional Sub-1 nm Nanofluidic Device Constructed by Metal-Organic Frameworks

scientific article published on 17 December 2020

Understanding of Electrochemical Mechanisms for CO2 Capture and Conversion into Hydrocarbon Fuels in Transition-Metal Carbides (MXenes).

scientific article

Unique electronic structure induced high photoreactivity of sulfur-doped graphitic C3N4.

scientific article published on August 2010

Unraveling the Role of Ligands in the Hydrogen Evolution Mechanism Catalyzed by [NiFe] Hydrogenases

Vertically-heterostructured TiO2-Ag-rGO ternary nanocomposite constructed with {001} facetted TiO2 nanosheets for enhanced Pt-free hydrogen production

Why is a proton transformed into a hydride by [NiFe] hydrogenases? An intrinsic reactivity analysis based on conceptual DFT.

scientific article published on 23 May 2016

List of works by Chenghua Sun

A DFT study of planar vs. corrugated graphene-like carbon nitride (g-C3N4) and its role in the catalytic performance of CO2 conversion

A Terbium-Organic Framework Material for Highly Sensitive Sensing of Fe3+in Aqueous and Biological Systems: Experimental Studies and Theoretical Analysis

A formation mechanism of oxygen vacancies in a MnO2 monolayer: a DFT + U study

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

An in situ assembled WO3-TiO2 vertical heterojunction for enhanced Z-scheme photocatalytic activity

An intensified π-hole in beryllium-doped boron nitride meshes: its determinant role in CO2 conversion into hydrocarbon fuels

Atomic-Scale Observation of Vapor-Solid Nanowire Growth via Oscillatory Mass Transport.

Band-to-Band Visible-Light Photon Excitation and Photoactivity Induced by Homogeneous Nitrogen Doping in Layered Titanates

Bandgap narrowing of titanium oxide nanosheets: homogeneous doping of molecular iodine for improved photoreactivity

Chapter 6. DFT Modelling Tools in CO2 Conversion: Reaction Mechanism Screening and Analysis

Comparative Studies of Hyperhomodesmotic Reactions for the Calculation of Standard Heats of Formation of Fullerenes

Computational Design of Single-Molybdenum Catalysts for the Nitrogen Reduction Reaction

Computational Study of MoN2 Monolayer as Electrochemical Catalysts for Nitrogen Reduction

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

Confinement of carbon dots localizing to the ultrathin layered double hydroxides toward simultaneous triple-mode bioimaging and photothermal therapy

Density functional theory study on adsorption of Pt nanoparticle on graphene

Destabilization of Mg-H bonding through nano-interfacial confinement by unsaturated carbon for hydrogen desorption from MgH2

Effects of the Particle Size of BaTiO₃ Fillers on Fabrication and Dielectric Properties of BaTiO₃/Polymer/Al Films for Capacitor Energy-Storage Application

Efficient Promotion of Anatase TiO2 Photocatalysis via Bifunctional Surface-Terminating Ti−O−B−N Structures

Electro-synthesis of ammonia from nitrogen at ambient temperature and pressure in ionic liquids

Electrocatalytic dinitrogen reduction reaction on silicon carbide: a density functional theory study

Experimental and Computational Investigation of the Optical, Electronic, and Electrochemical Properties of Hydrogenated α-Fe2O3

Experimental and theoretical study of the oxidation of ventilation air methane over Fe2O3 and CuO

Feasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study

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

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

Functional anion concept: effect of fluorine anion on hydrogen storage of sodium alanate

Growth velocity and direct length-sorted growth of short single-walled carbon nanotubes by a metal-catalyst-free chemical vapor deposition process

Hierarchical structures of single-crystalline anatase TiO2 nanosheets dominated by {001} facets

Hierarchically Ordered Nanochannel Array Membrane Reactor with Three-Dimensional Electrocatalytic Interfaces for Electrohydrogenation of CO2 to Alcohol

Higher charge/discharge rates of lithium-ions across engineered TiO2 surfaces leads to enhanced battery performance

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

Hydrogen Evolution in [NiFe] Hydrogenases: A Case of Heterolytic Approach between Proton and Hydride

Hydrogen Incorporation and Storage in Well-Defined Nanocrystals of Anatase Titanium Dioxide

Hydrogen bonding effect between active site and protein environment on catalysis performance in H2-producing [NiFe] hydrogenases

Hydrothermal Stability of {001} Faceted Anatase TiO2

Impact of H-termination on the nitrogen reduction reaction of molybdenum carbide as an electrochemical catalyst

Importance of oxygen in the metal-free catalytic growth of single-walled carbon nanotubes from SiO(x) by a vapor-solid-solid mechanism

Improved catalytic combustion of methane using CuO nanobelts with predominantly (001) surfaces

Improved visible light absorption of HTaWO6 induced by nitrogen doping: An experimental and theoretical study

Inhomogeneous charge transfer within monolayer zinc phthalocyanine absorbed on TiO2(110)

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

In Situ Observation of Hydrogen-Induced Surface Faceting for Palladium-Copper Nanocrystals at Atmospheric Pressure.

Iodine doped anatase TiO2 photocatalyst with ultra-long visible light response: correlation between geometric/electronic structures and mechanisms

Lattice Distortion Oriented Angular Self-Assembly of Monolayer Titania Sheets

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

Metal link: A strategy to combine graphene and titanium dioxide for enhanced hydrogen production

Morphological evolution and electronic alteration of ZnO nanomaterials induced by Ni/Fe co-doping

N-Doped CsTaWO6 as a New Photocatalyst for Hydrogen Production from Water Splitting Under Solar Irradiation

Nanosized anatase TiO2 single crystals for enhanced photocatalytic activity

Nitrogen doping in ion-exchangeable layered tantalate towards visible-light induced water oxidation

Nitrogen-doped titania nanosheets towards visible light response

Photocatalytic Hydrogen Production from Water Using N-Doped Ba5Ta4O15 under Solar Irradiation

Preparation of new sulfur-doped and sulfur/nitrogen co-doped CsTaWO6 photocatalysts for hydrogen production from water under visible light

Promising prospects for 2D d2–d4 M3C2 transition metal carbides (MXenes) in N2 capture and conversion into ammonia

Proposing the prospects of Ti3CN transition metal carbides (MXenes) as anodes of Li-ion batteries: a DFT study.

Rapid and sensitive biomarker detection using molecular imprinting polymer hydrogel and surface-enhanced Raman scattering.

Real-Time Observation of Reconstruction Dynamics on TiO2(001) Surface under Oxygen via an Environmental Transmission Electron Microscope.

Self-Assembly and Cathodoluminescence of Microbelts from Cu-Doped Boron Nitride Nanotubes

SiS nanosheets as a promising anode material for Li-ion batteries: a computational study.

Single-Boron Catalysts for Nitrogen Reduction Reaction

Site-dependent charge transfer at the Pt(111)-ZnPc interface and the effect of iodine ⬇️

Solvothermal synthesis and photoreactivity of anatase TiO(2) nanosheets with dominant {001} facets.

Stability of Supershort Single-Walled Carbon Nanotubes

Strain energies due to nonplanar distortion of fullerenes and their dependence on structural motifs

Strong Interaction between Gold and Anatase TiO2(001) Predicted by First Principle Studies

Sulfur doped anatase TiO2 single crystals with a high percentage of {001} facets

Surface concentration dependent structures of iodine on Pd(110)

Surfactant-Assisted Phase-Selective Synthesis of New Cobalt MOFs and Their Efficient Electrocatalytic Hydrogen Evolution Reaction.

Synergistic Effects of B/N Doping on the Visible-Light Photocatalytic Activity of Mesoporous TiO2

Synergistic effects of heteroatom-decorated MXene catalysts for CO reduction reactions

The Impact of Timing of Introduction of Solids on Infant Body Mass Index.

The Role of Atomic Vacancy on Water Dissociation over Titanium Dioxide Nanosheet: A Density Functional Theory Study

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

The examination of graphene oxide for rechargeable lithium storage as a novel cathode material

Ti(0.89)Si(0.11)O2 single crystals bound by high-index {201} facets showing enhanced visible-light photocatalytic hydrogen evolution

Titania polymorphs derived from crystalline titanium diboride

Titania-water interactions: a review of theoretical studies

Trace-Level Fluorination of Mesoporous TiO2 Improves Photocatalytic and Pb(II) Adsorbent Performances