List of works - Hai Xiao

Accurate Band Gaps for Semiconductors from Density Functional Theory

article

Atomistic Mechanisms Underlying Selectivities in C(1) and C(2) Products from Electrochemical Reduction of CO on Cu(111).

scientific article published on 21 December 2016

Boosting the ORR performance of modified carbon black via C-O bonds.

scientific article published on 7 December 2018

Breaking Long-Range Order in Iridium Oxide by Alkali Ion for Efficient Water Oxidation

scientific article published on 06 February 2019

Constructing High-Loading Single-Atom/Cluster Catalysts via an Electrochemical Potential Window Strategy

scientific article published on 11 February 2020

Constructing NiCo/Fe3O4 Heteroparticles within MOF-74 for Efficient Oxygen Evolution Reactions

article

Copper atom-pair catalyst anchored on alloy nanowires for selective and efficient electrochemical reduction of CO2

scientific article published on 21 January 2019

Cu metal embedded in oxidized matrix catalyst to promote CO2 activation and CO dimerization for electrochemical reduction of CO2.

scientific article

Deformation Induced Solid–Solid Phase Transitions in Gamma Boron

article

Dependence on the structure and surface polarity of ZnS photocatalytic activities of water splitting: first-principles calculations

scientific article published on 14 May 2013

Direct observation of noble metal nanoparticles transforming to thermally stable single atoms

scholarly article by Shengjie Wei et al published 16 July 2018 in Nature Nanotechnology

Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper

scientific article published on 23 April 2019

Efficient Nitrogen Fixation via a Redox-Flexible Single-Fe-Site With Reverse-Dative Fe→B σ Bonding.

scientific article published on 12 April 2018

Facet engineering in metal organic frameworks to improve their electrochemical activity for water oxidation

scientific article published on 18 March 2020

Fe Isolated Single Atoms on S, N Codoped Carbon by Copolymer Pyrolysis Strategy for Highly Efficient Oxygen Reduction Reaction

scientific article published on 04 May 2018

Formation of the –N(NO)N(NO)– polymer at high pressure and stabilization at ambient conditions ⬇️

scientific article published on March 15, 2013

Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0.

scientific article published on 12 November 2015

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K.

scientific article published on 6 February 2017

Heterogeneous Fe3 single-cluster catalyst for ammonia synthesis via an associative mechanism.

scientific article published on 23 April 2018

In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–xFexOOH) Catalysts for Oxygen Evolution Reaction

scientific article published on 21 May 2018

Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes

scientific article published on 6 June 2016

Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics

scholarly article by Qi An et al published 11 November 2014 in Journal of Physical Chemistry C

Intramolecular Energy and Electron Transfer within a Diazaperopyrenium-Based Cyclophane

scientific article published on 22 February 2017

Layer-by-Layer Degradation of Methylammonium Lead Tri-iodide Perovskite Microplates

article

Manipulating Stabilities and Catalytic Properties of Trinuclear Metal Clusters through Tuning the Chemical Bonding: H2 Adsorption and Activation

Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells.

scientific article published on 9 January 2017

Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111).

scientific article published on 30 December 2015

Monolayer atomic crystal molecular superlattices

scientific article published in March 2018

N2 Reduction on Fe-Based Complexes with Different Supporting Main-Group Elements: Critical Roles of Anchor and Peripheral Ligands

Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance

scientific article

Non-adiabatic dynamics modeling framework for materials in extreme conditions

article

Nonadiabatic Study of Dynamic Electronic Effects during Brittle Fracture of Silicon

scientific article published in Physical Review Letters

Pb-Activated Amine-Assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites

scientific article published on 19 January 2018

Pd2@Sn184-: Fusion of Two Endohedral Stannaspherenes

scientific article published on 14 July 2007

Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles.

scientific article

Predicted roles of defects on band offsets and energetics at CIGS (Cu(In,Ga)Se₂/CdS) solar cell interfaces and implications for improving performance

scientific article

Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite

scientific article

Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite

Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298K from Quantum Mechanics Free Energy Calculations with Explicit Water.

scientific article

Schottky-Barrier-Free Contacts with Two-Dimensional Semiconductors by Surface-Engineered MXenes.

scientific article

Selective Extraction of C70 by a Tetragonal Prismatic Porphyrin Cage

scientific article published in 2018

Selective photoelectrochemical oxidation of glycerol to high value-added dihydroxyacetone

scientific article published on 16 April 2019

Size-Matched Radical Multivalency

scientific article

Stability of NNO and NPO Nanotube Crystals

scientific article published on 21 January 2014

Subsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2.

scientific article

Suppression of surface recombination in CuInSe2 (CIS) thin films via Trioctylphosphine Sulfide (TOP:S) surface passivation

article

Surface Single-Cluster Catalyst for N2-to-NH3 Thermal Conversion.

scientific article

Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction

article published in the Proceedings of the National Academy of Sciences of the United States of America

The Oxygen Reduction Reaction on Graphene from Quantum Mechanics: Comparing Armchair and Zigzag Carbon Edges

scholarly article by Quang Ly et al published 26 October 2017 in Journal of Physical Chemistry C

The df-d Dative Bonding in a Uranium-Cobalt Heterobimetallic Complex for Efficient Nitrogen Fixation

scientific article published on 22 May 2019

Theoretical Understandings of Graphene-based Metal Single-Atom Catalysts: Stability and Catalytic Performance

scientific article published on 28 October 2020

Theoretical investigations of geometry, electronic structure and stability of UO(6): octahedral uranium hexoxide and its isomers

scientific article

Three-dimensional open nano-netcage electrocatalysts for efficient pH-universal overall water splitting

scientific article published on 25 October 2019

Tuning radical interactions in trisradical tricationic complexes by varying host-cavity sizes

scientific article published on 01 November 2019

Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects

scientific article published on 21 April 2016

List of works by Hai Xiao

Accurate Band Gaps for Semiconductors from Density Functional Theory

Atomistic Mechanisms Underlying Selectivities in C(1) and C(2) Products from Electrochemical Reduction of CO on Cu(111).

Boosting the ORR performance of modified carbon black via C-O bonds.

Breaking Long-Range Order in Iridium Oxide by Alkali Ion for Efficient Water Oxidation

Constructing High-Loading Single-Atom/Cluster Catalysts via an Electrochemical Potential Window Strategy

Constructing NiCo/Fe3O4 Heteroparticles within MOF-74 for Efficient Oxygen Evolution Reactions

Copper atom-pair catalyst anchored on alloy nanowires for selective and efficient electrochemical reduction of CO2

Cu metal embedded in oxidized matrix catalyst to promote CO2 activation and CO dimerization for electrochemical reduction of CO2.

Deformation Induced Solid–Solid Phase Transitions in Gamma Boron

Dependence on the structure and surface polarity of ZnS photocatalytic activities of water splitting: first-principles calculations

Direct observation of noble metal nanoparticles transforming to thermally stable single atoms

Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper

Efficient Nitrogen Fixation via a Redox-Flexible Single-Fe-Site With Reverse-Dative Fe→B σ Bonding.

Facet engineering in metal organic frameworks to improve their electrochemical activity for water oxidation

Fe Isolated Single Atoms on S, N Codoped Carbon by Copolymer Pyrolysis Strategy for Highly Efficient Oxygen Reduction Reaction

Formation of the –N(NO)N(NO)– polymer at high pressure and stabilization at ambient conditions ⬇️

Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0.

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K.

Heterogeneous Fe3 single-cluster catalyst for ammonia synthesis via an associative mechanism.

In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–xFexOOH) Catalysts for Oxygen Evolution Reaction

Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes

Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics

Intramolecular Energy and Electron Transfer within a Diazaperopyrenium-Based Cyclophane

Layer-by-Layer Degradation of Methylammonium Lead Tri-iodide Perovskite Microplates

Manipulating Stabilities and Catalytic Properties of Trinuclear Metal Clusters through Tuning the Chemical Bonding: H2 Adsorption and Activation

Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells.

Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111).

Monolayer atomic crystal molecular superlattices

N2 Reduction on Fe-Based Complexes with Different Supporting Main-Group Elements: Critical Roles of Anchor and Peripheral Ligands

Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance

Non-adiabatic dynamics modeling framework for materials in extreme conditions

Nonadiabatic Study of Dynamic Electronic Effects during Brittle Fracture of Silicon

Pb-Activated Amine-Assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites

Pd2@Sn184-: Fusion of Two Endohedral Stannaspherenes

Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles.

Predicted roles of defects on band offsets and energetics at CIGS (Cu(In,Ga)Se₂/CdS) solar cell interfaces and implications for improving performance

Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite

Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite

Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298K from Quantum Mechanics Free Energy Calculations with Explicit Water.

Schottky-Barrier-Free Contacts with Two-Dimensional Semiconductors by Surface-Engineered MXenes.

Selective Extraction of C70 by a Tetragonal Prismatic Porphyrin Cage

Selective photoelectrochemical oxidation of glycerol to high value-added dihydroxyacetone

Size-Matched Radical Multivalency

Stability of NNO and NPO Nanotube Crystals

Subsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2.

Suppression of surface recombination in CuInSe2 (CIS) thin films via Trioctylphosphine Sulfide (TOP:S) surface passivation

Surface Single-Cluster Catalyst for N2-to-NH3 Thermal Conversion.

Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction

The Oxygen Reduction Reaction on Graphene from Quantum Mechanics: Comparing Armchair and Zigzag Carbon Edges

The df-d Dative Bonding in a Uranium-Cobalt Heterobimetallic Complex for Efficient Nitrogen Fixation

Theoretical Understandings of Graphene-based Metal Single-Atom Catalysts: Stability and Catalytic Performance

Theoretical investigations of geometry, electronic structure and stability of UO(6): octahedral uranium hexoxide and its isomers

Three-dimensional open nano-netcage electrocatalysts for efficient pH-universal overall water splitting

Tuning radical interactions in trisradical tricationic complexes by varying host-cavity sizes

Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects

p-Type Co Interstitial Defects in Thermoelectric Skutterudite CoSb3 Due to the Breakage of Sb4-Rings