List of works - Zheng Xiao Guo

A First-Principles Study of the Electronic Structure and Stability of a Lithium Aluminum Hydride for Hydrogen Storage

scientific article published on 01 April 2006

A Targeted Functional Design for Highly Efficient and Stable Cathodes for Rechargeable Li-Ion Batteries

article published in 2016

A hybrid Si@FeSiy/SiOx anode structure for high performance lithium-ion batteries via ammonia-assisted one-pot synthesis

A mechanochemical synthesis of submicron-sized Li2S and a mesoporous Li2S/C hybrid for high performance lithium/sulfur battery cathodes

A thermally derived and optimized structure from ZIF-8 with giant enhancement in CO2 uptake

Active sites engineering leads to exceptional ORR and OER bifunctionality in P,N Co-doped graphene frameworks

Advances in computational studies of energy materials

scientific article published on July 2010

Amylose-Derived Macrohollow Core and Microporous Shell Carbon Spheres as Sulfur Host for Superior Lithium-Sulfur Battery Cathodes.

scientific article published on 24 February 2017

An Ultrahigh Pore Volume Drives Up the Amine Stability and Cyclic CO2Capacity of a Solid-Amine@Carbon Sorbent

article by Srinivas Gadipelli et al published 14 July 2015 in Advanced Materials

An effective template-free synthesis strategy for hierarchical titanium oxide hybrids: tailoring the solvent environment

scholarly article by Sharon Y. Wang et al published 2015 in RSC Advances

Anionic Dopants for Improved Optical Absorption and Enhanced Photocatalytic Hydrogen Production in Graphitic Carbon Nitride

article

Assembly of 1T'-MoS2 based fibers for flexible energy storage

scientific article published on 01 March 2020

Atomistic view of thin Ni/Ni3Al (0 0 1) under uniaxial tension of twist grain boundaries

scholarly article in RSC Advances, vol. 4 no. 9, 2014

Author Correction: Tuning the interlayer spacing of graphene laminate films for efficient pore utilization towards compact capacitive energy storage

scientific article published on 16 March 2020

Band gap scaling laws in group IV nanotubes

scientific article published on 23 January 2017

Ca(BH4)2–LiBH4–MgH2: a novel ternary hydrogen storage system with superior long-term cycling performance

Cobalt nickel nitride coated by a thin carbon layer anchoring on nitrogen-doped carbon nanotube anodes for high-performance lithium-ion batteries

scholarly article by Rujia Zou et al published 2018 in Journal of Materials Chemistry A

Compressive Straining of Bilayer Phosphorene Leads to Extraordinary Electron Mobility at a New Conduction Band Edge

article

Dehydrogenation mechanisms and thermodynamics of MNH2BH3 (M = Li, Na) metal amidoboranes as predicted from first principles

article

Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials.

scientific article

Design of 3D Graphene-Oxide Spheres and Their Derived Hierarchical Porous Structures for High Performance Supercapacitors

scientific article published on 12 October 2017

Design of hyperporous graphene networks and their application in solid-amine based carbon capture systems

scholarly article by Srinivas Gadipelli et al published 2017 in Journal of Materials Chemistry A

Effect of Nitrogen Doping on the CO2 Adsorption Behavior in Nanoporous Carbon Structures: A Molecular Simulation Study

Efficient visible light-driven water oxidation and proton reduction by an ordered covalent triazine-based framework

scholarly article by Jijia Xie et al published 2018 in Energy and Environmental Science

Enhancement of H2 uptake via fluorination but not lithiation for Zn4N8 and Zn4N6O type clusters

scientific article published on 03 November 2010

Exceptional thermoelectric performance of a "star-like" SnSe nanotube with ultra-low thermal conductivity and a high power factor.

scientific article published on 21 August 2017

Experimental and molecular dynamics studies of the thermal decomposition of a polyisobutylene binder

Fabrication of porous titanium scaffold materials by a fugitive filler method

scientific article published on 15 July 2008

Fe2 O3 -TiO2 nanocomposites for enhanced charge separation and photocatalytic activity

scientific article published on 3 October 2014

First-principles local density approximation (generalized gradient approximation) +U study of catalytic CenOm clusters: U value differs from bulk

scientific article published in April 2008

First-principles study of stacking fault energies in Mg-based binary alloys

article published in 2013

First-principles study of tetragonal PbTiO3: Phonon and thermal expansion

Flexible and Binder-Free Organic Cathode for High-Performance Lithium-Ion Batteries

article

From single atoms to self-assembled quantum single-atomic nanowires: noble metal atoms on black phosphorene monolayers.

scientific article published on 6 March 2017

Front Cover: Tunable Bifunctional Activity of Mn x Co3−x O4 Nanocrystals Decorated on Carbon Nanotubes for Oxygen Electrocatalysis (ChemSusChem 8/2018)

Functionalized Carbon Dots on Graphene as Outstanding Non-Metal Bifunctional Oxygen Electrocatalyst

scientific article published on 25 March 2019

Graphene-based materials: Synthesis and gas sorption, storage and separation

article

Graphitic nanostructures in a porous carbon framework significantly enhance electrocatalytic oxygen evolution

Hierarchically porous graphene sheets and graphitic carbon nitride intercalated composites for enhanced oxygen reduction reaction

article

High efficiency solid-state dye-sensitized solar cells using a cobalt(ii/iii) redox mediator

scholarly article by Xiao Li Zhang et al published 2017 in Journal of Materials Chemistry C

High-Performance All-Carbon Yarn Micro-Supercapacitor for an Integrated Energy System

Highly Efficient Oxygen Reduction Catalysts by Rational Synthesis of Nanoconfined Maghemite in a Nitrogen-Doped Graphene Framework

Highly crystallized α-FeOOH for a stable and efficient oxygen evolution reaction

Highly effective sites and selectivity of nitrogen-doped graphene/CNT catalysts for CO2 electrochemical reduction† †Electronic supplementary information (ESI) available: Limiting potential calculation; check for other possible active sites; activati

scientific article published on 12 November 2015

Highly efficient photocatalytic H₂ evolution from water using visible light and structure-controlled graphitic carbon nitride

scientific article published on 7 July 2014

Highly efficient rutile TiO2 photocatalysts with single Cu(ii) and Fe(iii) surface catalytic sites

Hydrogen-induced magnetization and tunable hydrogen storage in graphitic structures

scholarly article in Physical Review B, vol. 77 no. 13, April 2008

Improved hydrogen storage performance of Ca(BH4)2: a synergetic effect of porous morphology and in situ formed TiO2

Initial interactions between water molecules and Ti-adsorbed carbon nanotubes

Interplay between the spin-selection rule and frontier orbital theory in O2 activation and CO oxidation by single-atom-sized catalysts on TiO2(110).

scientific article published on 22 August 2016

Interpretation of the ultrasonic effect on induction time during BaSO4 homogeneous nucleation by a cluster coagulation model

scientific article published on 11 November 2005

Intriguing structures and magic sizes of heavy noble metal nanoclusters around size 55 governed by relativistic effect and covalent bonding

scientific article published in November 2015

Mesoporous Fe2O3 flakes of high aspect ratio encased within thin carbon skeleton for superior lithium-ion battery anodes

Microstructure, electrochemical performance and gas-phase hydrogen storage property of Zr0.9Ti0.1[(Ni,V,Mn)0.95Co0.05]α laves phase alloys

Multi-hydride systems with enhanced hydrogen storage properties derived from Mg(BH4)2 and LiAlH4

Multinuclear Zinc Pentafluorobenzene Carboxylates: Synthesis, Characterization, and Hydrogen Storage Capability

Multiple-Timescale Photoreactivity of a Model Compound Related to the Active Site of [FeFe]-Hydrogenase

article

Multivalency-Driven Formation of Te-Based Monolayer Materials: A Combined First-Principles and Experimental study

scientific article published on 5 September 2017

Naturally Nitrogen and Calcium-Doped Nanoporous Carbon from Pine Cone with Superior CO2 Capture Capacities

scholarly article by Bingjun Zhu et al published 26 January 2016 in ACS Sustainable Chemistry & Engineering

Naturally derived porous carbon with selective metal- and/or nitrogen-doping for efficient CO2 capture and oxygen reduction

scholarly article by Bingjun Zhu et al published 2015 in Journal of Materials Chemistry A

Nitrogen-Mediated Graphene Oxide Enables Highly Efficient Proton Transfer

scientific article

Nitrogen-enriched and hierarchically porous carbon macro-spheres – ideal for large-scale CO2 capture

scholarly article by Bingjun Zhu et al published 2014 in Journal of Materials Chemistry A

Novel methods to fabricate macroporous 3D carbon scaffolds and ordered surface mesopores on carbon filaments

Oxidation investigation of nickel nanoparticles

scientific article published on 27 June 2008

Partition of Er among the constituent phases and the yield phenomenon in a semi-continuously cast Mg–Zn–Zr alloy

PbGa2GeS6: An Infrared Nonlinear Optical Material Synthesized by an Intermediate-Temperature Self-Fluxing Method

Porous anodes with helical flow pathways in bioelectrochemical systems: The effects of fluid dynamics and operating regimes

article

Postsynthesis Annealing of MOF-5 Remarkably Enhances the Framework Structural Stability and CO2 Uptake

Preferential Pt Nanocluster Seeding at Grain Boundary Dislocations in Polycrystalline Monolayer MoS2

scientific article published on 15 May 2018

Quasicontinuum simulations of geometric effect on onset plasticity of nano-scale patterned lines

Relative edge energy in the stability of transition metal nanoclusters of different motifs

scientific article published on 14 June 2016

Role of Ag-doping in small transition metal clusters from first-principles simulations

scientific article published on November 2009

Salt Templating with Pore Padding: Hierarchical Pore Tailoring towards Functionalised Porous Carbons.

scientific article

Selective morphologies of MgO via nanoconfinement on γ-Al2O3 and reduced graphite oxide (rGO): improved CO2 capture capacity at elevated temperatures

article published in 2014

Size- and charge-dependent geometric and electronic structures of Bi n (Bi(-)n) clusters (n=2-13) by first-principles simulations

scientific article published in May 2008

Static recrystallization and grain growth during annealing of an extruded Mg–Zn–Zr–Er magnesium alloy

scholarly article by Jing Zhang et al published March 2013 in Journal of Magnesium and Alloys

Strain and Orientation Modulated Bandgaps and Effective Masses of Phosphorene Nanoribbons

Structural and desorption characterisations of milled (MgH2+Y,Ce)(MgH2+Y,Ce) powder mixtures for hydrogen storage

Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters.

scientific article published on 27 February 2008

Sub-surface alloying largely influences graphene nucleation and growth over transition metal substrates.

scientific article published on 10 August 2015

Substrate co-doping modulates electronic metal-support interactions and significantly enhances single-atom catalysis.

scientific article published on 3 November 2016

Superacidity in Nafion/MOF Hybrid Membranes Retains Water at Low Humidity to Enhance Proton Conduction for Fuel Cells

scientific article published on 4 November 2016

Superior CO2 adsorption from waste coffee ground derived carbons

article by Will Travis et al published 2015 in RSC Advances

Sustainable Adipic Acid Production via Paired Electrolysis of Lignin-Derived Phenolic Compounds with Water as Hydrogen and Oxygen Sources

scientific article published on 24 May 2024

Switching effective oxygen reduction and evolution performance by controlled graphitization of a cobalt–nitrogen–carbon framework system

scholarly article by Srinivas Gadipelli et al published 2016 in Energy and Environmental Science

The Formation of Nanocrystallite Bone-Like Apatite on Chemically Treated Ti-24Nd-4Zr-7.9Sn Alloy

scientific article published on 01 February 2009

The effect of Ag, Pb and Bi impurities on grain boundary sliding and intergranular decohesion in Copper

Tin clusters formed by fundamental units: a potential way to assemble tin nanowires

scientific article

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

scientific article published on 12 November 2020

Tunable Bifunctional Activity of Mn x Co3−x O4 Nanocrystals Decorated on Carbon Nanotubes for Oxygen Electrocatalysis

Tunable Bifunctional Activity of MnxCo3-xO4 Nanocrystals Decorated at Carbon Nanotubes for Oxygen Electrocatalysis

scientific article published on 14 February 2018

Tuning of ZIF-Derived Carbon with High Activity, Nitrogen Functionality, and Yield - A Case for Superior CO2 Capture

scientific article

Tuning the interlayer spacing of graphene laminate films for efficient pore utilization towards compact capacitive energy storage

scientific article published on 17 February 2020

Ultrasmall CuCo2S4Nanocrystals: All-in-One Theragnosis Nanoplatform with Magnetic Resonance/Near-Infrared Imaging for Efficiently Photothermal Therapy of Tumors

Understanding the Hydrophilicity and Water Adsorption Behavior of Nanoporous Nitrogen-Doped Carbons

Unique hole-accepting carbon-dots promoting selective carbon dioxide reduction nearly 100% to methanol by pure water

scientific article published on 21 May 2020

Van der Waals Effects on semiconductor clusters

scientific article published on 12 August 2015

List of works by Zheng Xiao Guo

A First-Principles Study of the Electronic Structure and Stability of a Lithium Aluminum Hydride for Hydrogen Storage

A Targeted Functional Design for Highly Efficient and Stable Cathodes for Rechargeable Li-Ion Batteries

A hybrid Si@FeSiy/SiOx anode structure for high performance lithium-ion batteries via ammonia-assisted one-pot synthesis

A mechanochemical synthesis of submicron-sized Li2S and a mesoporous Li2S/C hybrid for high performance lithium/sulfur battery cathodes

A thermally derived and optimized structure from ZIF-8 with giant enhancement in CO2 uptake

Active sites engineering leads to exceptional ORR and OER bifunctionality in P,N Co-doped graphene frameworks

Advances in computational studies of energy materials

Amylose-Derived Macrohollow Core and Microporous Shell Carbon Spheres as Sulfur Host for Superior Lithium-Sulfur Battery Cathodes.

An Ultrahigh Pore Volume Drives Up the Amine Stability and Cyclic CO2Capacity of a Solid-Amine@Carbon Sorbent

An effective template-free synthesis strategy for hierarchical titanium oxide hybrids: tailoring the solvent environment

Anionic Dopants for Improved Optical Absorption and Enhanced Photocatalytic Hydrogen Production in Graphitic Carbon Nitride

Assembly of 1T'-MoS2 based fibers for flexible energy storage

Atomistic view of thin Ni/Ni3Al (0 0 1) under uniaxial tension of twist grain boundaries

Author Correction: Tuning the interlayer spacing of graphene laminate films for efficient pore utilization towards compact capacitive energy storage

Band gap scaling laws in group IV nanotubes

Ca(BH4)2–LiBH4–MgH2: a novel ternary hydrogen storage system with superior long-term cycling performance

Cobalt nickel nitride coated by a thin carbon layer anchoring on nitrogen-doped carbon nanotube anodes for high-performance lithium-ion batteries

Compressive Straining of Bilayer Phosphorene Leads to Extraordinary Electron Mobility at a New Conduction Band Edge

Dehydrogenation mechanisms and thermodynamics of MNH2BH3 (M = Li, Na) metal amidoboranes as predicted from first principles

Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials.

Design of 3D Graphene-Oxide Spheres and Their Derived Hierarchical Porous Structures for High Performance Supercapacitors

Design of hyperporous graphene networks and their application in solid-amine based carbon capture systems

Effect of Nitrogen Doping on the CO2 Adsorption Behavior in Nanoporous Carbon Structures: A Molecular Simulation Study

Efficient visible light-driven water oxidation and proton reduction by an ordered covalent triazine-based framework

Enhancement of H2 uptake via fluorination but not lithiation for Zn4N8 and Zn4N6O type clusters

Exceptional thermoelectric performance of a "star-like" SnSe nanotube with ultra-low thermal conductivity and a high power factor.

Experimental and molecular dynamics studies of the thermal decomposition of a polyisobutylene binder

Fabrication of porous titanium scaffold materials by a fugitive filler method

Fe2 O3 -TiO2 nanocomposites for enhanced charge separation and photocatalytic activity

First-principles local density approximation (generalized gradient approximation) +U study of catalytic CenOm clusters: U value differs from bulk

First-principles study of stacking fault energies in Mg-based binary alloys

First-principles study of tetragonal PbTiO3: Phonon and thermal expansion

Flexible and Binder-Free Organic Cathode for High-Performance Lithium-Ion Batteries

From single atoms to self-assembled quantum single-atomic nanowires: noble metal atoms on black phosphorene monolayers.

Front Cover: Tunable Bifunctional Activity of Mn x Co3−x O4 Nanocrystals Decorated on Carbon Nanotubes for Oxygen Electrocatalysis (ChemSusChem 8/2018)

Functionalized Carbon Dots on Graphene as Outstanding Non-Metal Bifunctional Oxygen Electrocatalyst

Graphene-based materials: Synthesis and gas sorption, storage and separation

Graphitic nanostructures in a porous carbon framework significantly enhance electrocatalytic oxygen evolution

Hierarchically porous graphene sheets and graphitic carbon nitride intercalated composites for enhanced oxygen reduction reaction

High efficiency solid-state dye-sensitized solar cells using a cobalt(ii/iii) redox mediator

High-Performance All-Carbon Yarn Micro-Supercapacitor for an Integrated Energy System

Highly Efficient Oxygen Reduction Catalysts by Rational Synthesis of Nanoconfined Maghemite in a Nitrogen-Doped Graphene Framework

Highly crystallized α-FeOOH for a stable and efficient oxygen evolution reaction

Highly effective sites and selectivity of nitrogen-doped graphene/CNT catalysts for CO2 electrochemical reduction† †Electronic supplementary information (ESI) available: Limiting potential calculation; check for other possible active sites; activati

Highly efficient photocatalytic H₂ evolution from water using visible light and structure-controlled graphitic carbon nitride

Highly efficient rutile TiO2 photocatalysts with single Cu(ii) and Fe(iii) surface catalytic sites

Hydrogen-induced magnetization and tunable hydrogen storage in graphitic structures

Improved hydrogen storage performance of Ca(BH4)2: a synergetic effect of porous morphology and in situ formed TiO2

Initial interactions between water molecules and Ti-adsorbed carbon nanotubes

Interplay between the spin-selection rule and frontier orbital theory in O2 activation and CO oxidation by single-atom-sized catalysts on TiO2(110).

Interpretation of the ultrasonic effect on induction time during BaSO4 homogeneous nucleation by a cluster coagulation model

Intriguing structures and magic sizes of heavy noble metal nanoclusters around size 55 governed by relativistic effect and covalent bonding

Mesoporous Fe2O3 flakes of high aspect ratio encased within thin carbon skeleton for superior lithium-ion battery anodes

Microstructure, electrochemical performance and gas-phase hydrogen storage property of Zr0.9Ti0.1[(Ni,V,Mn)0.95Co0.05]α laves phase alloys

Multi-hydride systems with enhanced hydrogen storage properties derived from Mg(BH4)2 and LiAlH4

Multinuclear Zinc Pentafluorobenzene Carboxylates: Synthesis, Characterization, and Hydrogen Storage Capability

Multiple-Timescale Photoreactivity of a Model Compound Related to the Active Site of [FeFe]-Hydrogenase

Multivalency-Driven Formation of Te-Based Monolayer Materials: A Combined First-Principles and Experimental study

Naturally Nitrogen and Calcium-Doped Nanoporous Carbon from Pine Cone with Superior CO2 Capture Capacities

Naturally derived porous carbon with selective metal- and/or nitrogen-doping for efficient CO2 capture and oxygen reduction

Nitrogen-Mediated Graphene Oxide Enables Highly Efficient Proton Transfer

Nitrogen-enriched and hierarchically porous carbon macro-spheres – ideal for large-scale CO2 capture

Novel methods to fabricate macroporous 3D carbon scaffolds and ordered surface mesopores on carbon filaments

Oxidation investigation of nickel nanoparticles

Partition of Er among the constituent phases and the yield phenomenon in a semi-continuously cast Mg–Zn–Zr alloy

PbGa2GeS6: An Infrared Nonlinear Optical Material Synthesized by an Intermediate-Temperature Self-Fluxing Method

Porous anodes with helical flow pathways in bioelectrochemical systems: The effects of fluid dynamics and operating regimes

Postsynthesis Annealing of MOF-5 Remarkably Enhances the Framework Structural Stability and CO2 Uptake

Preferential Pt Nanocluster Seeding at Grain Boundary Dislocations in Polycrystalline Monolayer MoS2

Quasicontinuum simulations of geometric effect on onset plasticity of nano-scale patterned lines

Relative edge energy in the stability of transition metal nanoclusters of different motifs

Role of Ag-doping in small transition metal clusters from first-principles simulations

Salt Templating with Pore Padding: Hierarchical Pore Tailoring towards Functionalised Porous Carbons.

Selective morphologies of MgO via nanoconfinement on γ-Al2O3 and reduced graphite oxide (rGO): improved CO2 capture capacity at elevated temperatures

Size- and charge-dependent geometric and electronic structures of Bi n (Bi(-)n) clusters (n=2-13) by first-principles simulations

Static recrystallization and grain growth during annealing of an extruded Mg–Zn–Zr–Er magnesium alloy

Strain and Orientation Modulated Bandgaps and Effective Masses of Phosphorene Nanoribbons

Structural and desorption characterisations of milled (MgH2+Y,Ce)(MgH2+Y,Ce) powder mixtures for hydrogen storage

Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters.