zjzhao@tju.edu.cn
未公开
教授
铂基催化剂丙烷脱氢反应中积碳生成机理的计算化学研究

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乙炔选择性加氢反应廉价催化剂的筛选与开发

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CoCu基二氧化碳还原反应机理的理论与实验研究

Importance of metal-oxide interfaces in heterogeneous catalysis: A combined DFT, microkinetic, and experimental study of wate

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Nanostructured Materials for Heterogeneous Electrocatalytic CO2 Reduction and Related Reaction Mechanisms

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An experimental and theoretical study of glycerol oxidation to 1,3-dihydroxyacetone over bimetallic Pt-Bi catalysts

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Structural motifs of water on metal oxide surfaces

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Dry reforming of methane over Ni/La2O3 nanorod catalysts with stabilized Ni nanoparticles

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Temperature-induced Deactivation Mechanism of ZnFe2O4 for Oxidative Dehydrogenation of 1-Butene

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Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites

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Theoretical Insights into the Selective Oxidation of Methane to Methanol in Copper-Exchanged Mordenite

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Structural evolution of concave trimetallic nanocubes with tunable ultra-thin shells for oxygen reduction reaction

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Effects of Ga Doping on Pt/CeO2-Al2O3 Catalysts for

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Nature of the Active Sites of VOx/Al2O3 Catalysts for Propane

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Direct Water Decomposition on Transition Metal Surfaces:

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Platinum-Modified ZnO/Al2O3 for Propane Dehydrogenation: Minimized Platinum Usage and Improved Catalytic Stability

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Molecular Understandings on Heterogeneous Catalytic Dehydrogenation of Light Alkanes

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Identification of surface intermediates during ethylidyne formation on Pt(111) by calculation of infrared intensities and deu

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Sub-10 nm rutile titanium dioxide nanoparticles for efficient visible-light-driven photocatalytic hydrogen production

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Effect of Boron Modifications of Palladium Catalysts for the Production of Hydrogen from Formic Acid

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Reactivity of the Defective Rutile TiO2 (110) Surfaces with Two Bridging-Oxygen Vacancies: Water Molecule as a Probe

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First-Principles Analysis of Defect-Mediated Li Adsorption on Graphene

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Exceptional Size-Dependent Activity Enhancement in the Electroreduction of CO2 over Au Nanoparticles

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On the structure of molecularly imprinted polymers by modifying charge on functional groups through molecular dynamics simula

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Formation of n-hexane from methylcyclopentane via a metallacyclobutane intermediate at step sites of Pt surfaces: Mechanism f

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Ring-Opening Reactions of Methylcyclopentane over Metal Catalysts, M = Pt, Rh, Ir, and Pd: A Mechanistic Study from First-Pri

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Theoretical study on the leaching of palladium in a CO atmosphere

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Tuning the selectivity for ring-opening reactions of methylcyclopentane over Pt catalysts: A mechanistic study from first-pri

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Ethylene conversion to ethylidyne on Pd(1 1 1) and Pt(1 1 1): A first-principles-based kinetic Monte Carlo study

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Theoretical study on the leaching of palladium in a CO atmosphere

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Ethylidyne Formation from Ethylene over Pt(111): A Mechanistic Study from First-Principle Calculations

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Ethylidyne Formation from Ethylene over Pd(111): Alternative Routes from a Density Functional Study

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Structured Water and Water？Polymer Interactions in Hydrogels of Molecularly Imprinted Polymers

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A Different Diffusion Mechanism for Drug Molecules in Amorphous Polymers

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Size Effect on Competition of Two Diffusion Mechanisms for Drug Molecules in Amorphous Polymers

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Towards First Principles-Based Prediction of Highly Accurate Electrochemical Pourbaix Diagrams