Z. Duan

发表

Solving the Structure and Dynamics of Metal Nanoparticles by Combining X-Ray Absorption Fine Structure Spectroscopy and Atomistic Structure Simulations.

G. Henkelman, R. Crooks, A. Frenkel, 2019, Annual review of analytical chemistry.

Oxygen Reduction Reaction on Classically Immiscible Bimetallics: A Case Study of RhAu

G. Henkelman, R. Crooks, Long Luo, 2018 .

Monte Carlo simulation of surface segregation phenomena in extended and nanoparticle surfaces of Pt–Pd alloys

Z. Duan, Guofeng Wang, Guofeng Wang, 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

Rational Development of Ternary Alloy Electrocatalysts.

Rees B Rankin, M. Chi, J. Greeley, 2012, The journal of physical chemistry letters.

Well-Defined Nanoparticle Electrocatalysts for the Refinement of Theory.

G. Henkelman, R. Crooks, Z. Duan, 2020, Chemical reviews.

The interplay between ceria particle size, reducibility, and ethanol oxidation activity of ceria-supported gold catalysts

N. Miller, Z. Duan, B. Siegert, 2018 .

A combined theoretical and experimental EXAFS study of the structure and dynamics of Au147 nanoparticles

G. Henkelman, R. Crooks, A. Frenkel, 2016 .

Improved Charge Carrier Transport of Hydrogen-Treated Copper Tungstate: Photoelectrochemical and Computational Study

G. Henkelman, Z. Duan, C. Mullins, 2016 .

Cobalt bismuth oxide with cobalt(II/III) as a new stable peroxymonosulfate activator for effective degradation, mineralization, and detoxification of diclofenac in water

Bo Li, Z. Duan, Wei Zhao, 2022, Journal of Cleaner Production.

Efficient diclofenac removal by superoxide radical and singlet oxygen generated in surface Mn(II)/(III)/(IV) cycle dominated peroxymonosulfate activation system: Mechanism and product toxicity

Bo Li, Z. Duan, Wei Zhao, 2021, Chemical Engineering Journal.

Computationally Assisted STEM and EXAFS Characterization of Tunable Rh/Au and Rh/Ag Bimetallic Nanoparticle Catalysts

G. Henkelman, R. Crooks, A. Frenkel, 2017, Microscopy and Microanalysis.

Influence of surface segregation on the elastic property of Pt–Ni alloy nanowires

Z. Duan, Guofeng Wang, Aditi Datta, 2012 .

Influence of Surface Segregation on the Mechanical Property of Metallic Alloy Nanowires

Z. Duan, Guofeng Wang, Aditi Datta, 2012 .

Atomic-Scale Mechanisms of Electrochemical Pt Dissolution

G. Henkelman, Z. Duan, 2021, ACS Catalysis.

Bifunctional atomic iron-based catalyst for oxygen electrode reactions

Z. Duan, J. Guan, L. Bai, 2019, Journal of Catalysis.

Atomic rhodium catalysts for hydrogen evolution and oxygen reduction reactions

Z. Duan, J. Guan, Qiaoqiao Zhang, 2020 .

Highly Dispersed Ruthenium-Based Multifunctional Electrocatalyst

Z. Duan, J. Guan, L. Bai, 2019, ACS Catalysis.

Density functional theory calculation of platinum surface segregation energy in Pt3Ni (111) surface doped with a third transition metal

Z. Duan, Guofeng Wang, Changbin Xiao, 2011 .

Calculations of CO Oxidation over a Au/TiO2 Catalyst: A Study of Active Sites, Catalyst Deactivation, and Moisture Effects

G. Henkelman, Z. Duan, 2018 .

Indirect interacting force between nanoparticles within athermal polymers: A Langevin dynamics study

M. Huang, Z. Duan, Xue-Zheng Cao, 2015 .

Thin polymer-layer decorated, structure adjustable crystals of nanoparticles.

Z. Duan, Chen-Xu Wu, Yongsong Liu, 2015, Physical chemistry chemical physics : PCCP.

Thin Polymer-Layers Decorated and Structure Adjustable Crystal of Nanoparticles

Z. Duan, Chen-Xu Wu, Yongsong Liu, 2015 .

Atomic cobalt catalysts for the oxygen evolution reaction.

Z. Duan, J. Guan, Min Li, 2019, Chemical communications.

Insights into active species of ultrafine iridium oxide nanoparticle electrocatalysts in hydrogen/oxygen evolution reactions

Z. Duan, J. Guan, Ning Liu, 2021 .

Application of pyrolysis to remove hydrogen from an organic nuclear waste.

P. Floquet, X. Joulia, Z. Duan, 2020, Journal of hazardous materials.

Surface Charge and Electrostatic Spin Crossover Effects in CoN4 Electrocatalysts

G. Henkelman, Z. Duan, 2020 .

Atomic scandium and nitrogen-codoped graphene for oxygen reduction reaction

Z. Duan, J. Guan, L. Bai, 2019, Journal of Power Sources.

Formation of HONO from the NH3-promoted hydrolysis of NO2 dimers in the atmosphere

Hui Li, Graeme Henkelman, Xiao Cheng Zeng, 2018, Proceedings of the National Academy of Sciences.

Amorphous Cobalt Oxide Nanoparticles as Active Water‐Oxidation Catalysts

M. Dupuis, Z. Duan, Zhengu Chen, 2017 .

Density Functional Theory Study of an Oxygen Reduction Reaction on a Pt3Ti Alloy Electrocatalyst

Z. Duan, Guofeng Wang, Shyam Kattel, 2013 .

Multi-scale simulation of surface segregation and oxygen reduction reaction on platinum alloy surface: Density functional theory, Monte Carlo simulation, and kinetic analysis

Z. Duan, 2013 .

Modeling surface segregation phenomena in the (111) surface of ordered Pt3Ti crystal.

Z. Duan, Guofeng Wang, Jun Zhong, 2010, The Journal of chemical physics.

Synergy between isolated Fe and Co sites accelerates oxygen evolution

Xinyu Liu, Z. Duan, J. Guan, 2022, Nano Research.

Water oxidation on a mononuclear manganese heterogeneous catalyst

Michel Dupuis, Can Li, Fuxiang Zhang, 2018, Nature Catalysis.

Atomically dispersed manganese-based catalysts for efficient catalysis of oxygen reduction reaction

Z. Duan, J. Guan, L. Bai, 2019, Applied Catalysis B: Environmental.

Unveiling the active sites of ultrathin Co-Fe layered double hydroxides for the oxygen evolution reaction

Z. Duan, J. Guan, Tianmi Tang, 2022, Chinese Journal of Catalysis.

Mesoporous Mn-Fe oxyhydroxides for oxygen evolution

Z. Duan, J. Guan, Tianmi Tang, 2022, Inorganic Chemistry Frontiers.

Oxygen Reduction Reaction on Classically Immiscible Bimetallics : A Case Study of

G. Henkelman, R. Crooks, Long Luo, 2018 .

Efficient CO Oxidation Using Dendrimer-Encapsulated Pt Nanoparticles Activated with <2% Cu Surface Atoms.

G. Henkelman, R. Crooks, Long Luo, 2016, ACS nano.

Ru-based catalysts for efficient CO2 methanation: Synergistic catalysis between oxygen vacancies and basic sites

Z. Duan, Zifeng Yan, Yu Zhang, 2023, Nano Research.

Tunability of the Adsorbate Binding on Bimetallic Alloy Nanoparticles for the Optimization of Catalytic Hydrogenation.

G. Henkelman, R. Crooks, Long Luo, 2017, Journal of the American Chemical Society.

CO Oxidation on the Pd(111) Surface

G. Henkelman, Z. Duan, 2014 .

Computational design of CO-tolerant Pt3M anode electrocatalysts for proton-exchange membrane fuel cells.

G. Henkelman, Z. Duan, Yulu Liu, 2019, Physical chemistry chemical physics : PCCP.

Identification of Active Sites of Pure and Nitrogen-Doped Carbon Materials for Oxygen Reduction Reaction Using Constant-Potential Calculations

G. Henkelman, Z. Duan, 2020 .

Theoretical Resolution of the Exceptional Oxygen Reduction Activity of Au(100) in Alkaline Media

G. Henkelman, Z. Duan, 2019, ACS Catalysis.

Water Oxidation-Induced Surface Reconstruction and Dissolution at the RuO2(110) Surface Revealed by First-Principles Simulation

Z. Duan, Wenwen Liu, Wanglei Wang, 2023, The Journal of Physical Chemistry C.

Simulation of Potential-Dependent Activation Energies in Electrocatalysis: Mechanism of O–O Bond Formation on RuO2

Z. Duan, Penghao Xiao, 2021, The Journal of Physical Chemistry C.

Comparison of Reaction Energetics for Oxygen Reduction Reactions on Pt(100), Pt(111), Pt/Ni(100), and Pt/Ni(111) Surfaces: A First-Principles Study

Z. Duan, Guofeng Wang, 2013 .

Density functional calculation of activation energies for lattice and grain boundary diffusion in alumina

Z. Duan, Guofeng Wang, Yinkai Lei, 2013 .

CO Oxidation at the Au/TiO2 Boundary: The Role of the Au/Ti5c Site

G. Henkelman, Z. Duan, 2015 .

Eutectic dual-phase microstructure modulated porous high-entropy alloys as high-performance bifunctional electrocatalysts for water splitting

Z. Duan, Zi‐Wen Xu, Jincheng Wang, 2022, Journal of Materials Chemistry A.

A first principles study of oxygen reduction reaction on a Pt(111) surface modified by a subsurface transition metal M (M = Ni, Co, or Fe).

Z. Duan, Guofeng Wang, 2011, Physical chemistry chemical physics : PCCP.

Cu dimer diffusion on strained Cu(0 0 1)

Z. Duan, Wei Xiao, 2010 .

Atomically dispersed iridium catalysts for multifunctional electrocatalysis

Z. Duan, J. Guan, Bing Nan, 2020 .

Detection of CO2•- in the Electrochemical Reduction of Carbon Dioxide in N,N-Dimethylformamide by Scanning Electrochemical Microscopy.

G. Henkelman, A. Bard, Z. Duan, 2017, Journal of the American Chemical Society.

Au x Pd (300‐ x ) Alloy Nanoparticles for the Oxygen Reduction Reaction in Alkaline Media

G. Henkelman, R. Crooks, Z. Duan, 2020 .

Adaptive kinetic Monte Carlo simulations of surface segregation in PdAu nanoparticles.

G. Henkelman, Z. Duan, S. Raman, 2019, Nanoscale.

Electrocatalytic Study of the Oxygen Reduction Reaction at Gold Nanoparticles in the Absence and Presence of Interactions with SnO x Supports.

G. Henkelman, R. Crooks, Z. Duan, 2018, Journal of the American Chemical Society.

Rational design of heterogenized molecular phthalocyanine hybrid single-atom electrocatalyst towards two-electron oxygen reduction

Z. Duan, Fuxiang Zhang, J. Zhong, 2023, Nature Communications.

Modelling the Molecular Transportation of Subcutaneously Injected Salubrinal

H. Yokota, Z. Duan, Ping Zhang, 2011 .

Atomic-scale imaging correlation on the deformation and sensing mechanisms of SnO2 nanowires

Yong Sun, D. Blom, Z. Duan, 2014 .

Combined Experimental and Theoretical Study of the Structure of AuPt Nanoparticles Prepared by Galvanic Exchange.

G. Henkelman, R. Crooks, Z. Duan, 2019, Langmuir : the ACS journal of surfaces and colloids.

Computational Study of Structure and Reactivity of Oligomeric Vanadia Clusters Supported on Anatase and Rutile TiO2 Surfaces

G. Henkelman, Z. Duan, H. Fu, 2015 .

Structural characterization of heterogeneous RhAu nanoparticles from a microwave-assisted synthesis.

G. Henkelman, R. Crooks, A. Frenkel, 2018, Nanoscale.

Calculations of the pH-Dependent Onset Potential for CO Electrooxidation on Au(111).

G. Henkelman, Z. Duan, 2018, Langmuir : the ACS journal of surfaces and colloids.

First-principles transition state study of oxygen reduction reaction on Pt (111) surface modified by subsurface transition metals

Z. Duan, Guofeng Wang, Aditi Datta, 2012 .

Ultra-small Ni(HCO3)2 as a water dissociation promoter boosting the alkaline hydrogen electrocatalysis performance of MoS2.

Z. Duan, Chunru Wang, Jian Liu, 2020, Chemical communications.

Mechanistic understanding of the electrocatalytic conversion of CO into C2+ products by double-atom catalysts

Z. Duan, D. Ma, Jiarui Wu, 2023, Materials Today Physics.

Scalable Synthesis of Ir Cluster Anchored on Porous Hollow Carbon Nanobowls for Enhancing pH-Universal Hydrogen Evolution.

Z. Duan, Qiyan Sun, Dianxing Ju, 2023, Small.

Origin and predictive principle for selective products of electrocatalytic carbon dioxide reduction

Xiaofeng Zhu, Z. Duan, R. Amal, 2023, Journal of Materials Chemistry A.

Tunability of the Adsorbate Binding on Bimetallic Alloy Nanoparticles for the Optimization of Catalytic Hydrogenation.

G. Henkelman, R. Crooks, Long Luo, 2017, Journal of the American Chemical Society.

Structural characterization of heterogeneous RhAu nanoparticles from a microwave-assisted synthesis.

G. Henkelman, R. Crooks, A. Frenkel, 2018, Nanoscale.