070304-物理化学

理论和计算催化
催化剂信息学

1999-09--2004-09   美国肯塔基大学   博士
1995-09--1999-07   山东大学   本科

   

2009-09~2011-04,美国阿拉巴马大学, 助理研究科学家
2004-09~2022-05,美国阿拉巴马大学, 博士后
1999-09~2004-09,美国肯塔基大学, 博士
1995-09~1999-07,山东大学, 本科

2013-01-01-今,上海科技大学, 兼职教授

计算化学

   

（1） Synergy of metallic Pt and oxygen vacancy sites in Pt-WO3-x catalysts for efficiently promoting vanillin hydrodeoxygenation to methylcyclohexane, GREEN CHEMISTRY, 2022, 通讯作者
（2） Water interaction with B-site (B = Al, Zr, Nb, and W) doped SrFeO3-delta-based perovskite surfaces for thermochemical water splitting applications, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 通讯作者
（3） Efficient upgrading of polyolefin plastics into C-5-C-12 gasoline alkanes over a Pt/W/Beta catalyst, SUSTAINABLE ENERGY & FUELS, 2022, 通讯作者
（4） The effect of the particle size on Fischer-Tropsch synthesis for ZSM-5 zeolite supported cobalt-based catalysts, CHEMICAL COMMUNICATIONS, 2021, 第 5 作者
（5） Understanding the structure-performance relationship of cubic In2O3 catalysts for CO2 hydrogenation, JOURNAL OF CO2 UTILIZATION, 2021, 通讯作者
（6） Reaction pathways and the role of the carbonates during CO2 hydrogenation over hexagonal In2O3 catalysts, APPLIED SURFACE SCIENCE, 2021, 通讯作者
（7） A DFT-based microkinetic study on methanol synthesis from CO2 hydrogenation over the In2O3 catalyst, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 通讯作者
（8） Nickel nanoparticles with interfacial confinement mimic noble metal catalyst in methane dry reforming, APPLIED CATALYSIS B-ENVIRONMENTAL, 2021, 第 4 作者
（9） How CO2 poisons La2O3 in an OCM catalytic reaction: A study by in situ XRD-MS and DFT, JOURNAL OF CATALYSIS, 2021, 第 5 作者
（10） Effect of In2O3 particle size on CO2 hydrogenation to lower olefins over bifunctional catalysts, CHINESE JOURNAL OF CATALYSIS, 2021, 通讯作者
（11） Catalytic mechanism and selectivity prediction for syngas conversion over pure and K-promoted Mo2C catalysts, APPLIED CATALYSIS A-GENERAL, 2021, 通讯作者
（12） Understanding lanthanum oxide surface structure by DFT simulation of oxygen 1s calibrated binding energy in XPS after in situ treatment, APPLIED SURFACE SCIENCE, 2021, 第 5 作者
（13） Anti-sintering non-stoichiometric nickel ferrite for highly efficient and thermal-stable thermochemical CO2 splitting, CHEMICAL ENGINEERING JOURNAL, 2021, 第 6 作者
（14） Catalytic cycle of the partial oxidation of methane to methanol over Cu-ZSM-5 revealed using DFT calculations, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 通讯作者
（15） gamma-Valerolactone-introduced controlled-isomerization of glucose for lactic acid production over an Sn-Beta catalyst, GREEN CHEMISTRY, 2021, 通讯作者
（16） gamma-Valerolactone-introduced controlled-isomerization of glucose for lactic acid production over an Sn-Beta catalyst dagger, GREEN CHEMISTRY, 2021, 通讯作者
（17） A novel approach for metal extraction from metal sulfide ores with NH4Cl: A combined DFT and experimental studies, SEPARATION AND PURIFICATION TECHNOLOGY, 2021, 通讯作者
（18） Theoretical Insights into Morphologies of Alkali-Promoted Cobalt Carbide Catalysts for Fischer-Tropsch Synthesis, JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 通讯作者
（19） Microwave-assisted low-temperature biomass pyrolysis: from mechanistic insights to pilot scale, GREENCHEMISTRY, 2021, 通讯作者
（20） 双功能催化剂催化CO_（2）加氢制低碳烯烃反应中In_（2）O_（3）的尺寸效应, Effect of In_(2)O_(3)particle size on CO_(2) hydrogenation to lower olefins over bifunctional catalysts, 催化学报, 2021, 第 5 作者
（21） Active oxygen center in oxidative coupling of methane on La_(2)O_(3) catalyst, Active oxygen center in oxidative coupling of methane on La2O3 catalyst, JOURNAL OF ENERGY CHEMISTRY, 2021, 通讯作者
（22） Highly efficient production of lactic acid from xylose using Sn-beta catalysts, GREEN CHEMISTRY, 2020, 第 7 作者
（23） Continuous Conversion of Glucose into Methyl Lactate over the Sn-Beta Zeolite: Catalytic Performance and Activity Insight, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2020, 通讯作者
（24） Gamma-Ray Irradiation to Accelerate Crystallization of Mesoporous Zeolites, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2020, 第 3 作者
（25） Quantitative Conversion of Methanol to Methyl Formate on Graphene-Confined Nano-Oxides, ISCIENCE, 2020, 通讯作者
（26） Toward a Full One-Pass Conversion for the Fischer-Tropsch Synthesis over a Highly Selective Cobalt Catalyst, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2020, 第 3 作者
（27） Controlled chelation between tannic acid and Fe precursors to obtain N, S co-doped carbon with high density Fe-single atom-nanoclusters for highly efficient oxygen reduction reaction in Zn-air batteries, JOURNALOFMATERIALSCHEMISTRYA, 2020, 第11作者
（28） Fischer-Tropsch to olefins over CoMn-based catalysts: Effect of preparation methods, APPLIED CATALYSIS A-GENERAL, 2020, 第 8 作者
（29） Mechanism of Selective and Complete Oxidation in La2O3- catalyzed Oxidative Coupling of Methane Reaction, Catalysis Science & Technology, 2020, 通讯作者
（30） First principles investigation of dissociative adsorption of H-2 during CO2 hydrogenation over cubic and hexagonal In2O3 catalysts, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 通讯作者
（31） Novel Heterogeneous Catalysts for CO2 Hydrogenation to Liquid Fuels, ACS CENTRAL SCIENCE, 2020, 第 3 作者
（32） Enhanced Ethanol Production from CO2 Electroreduction at Micropores in Nitrogen-Doped Mesoporous Carbon, CHEMSUSCHEM, 2020, 第 4 作者
（33） Rationally designed indium oxide catalysts for CO 2 hydrogenation to methanol with high activity and selectivity, SCIENCE ADVANCES, 2020, 通讯作者
（34） Mechanism of selective and complete oxidation in La2O3-catalyzed oxidative coupling of methane, CATALYSIS SCIENCE & TECHNOLOGY, 2020, 通讯作者
（35） Mechanistic insights into higher alcohol synthesis from syngas on Rh/Cu single-atom alloy catalysts, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 通讯作者
（36） Synthesis of large gold nanoparticles with deformation twinnings by one-step seeded growth with Cu(ii)-mediated Ostwald ripening for determining nitrile and isonitrile groups, NANOSCALE, 2020, 第 7 作者
（37） Electrocatalytic oxidation of methane to ethanol via NiO/Ni interface, APPLIED CATALYSIS B-ENVIRONMENTAL, 2020, 第 6 作者
（38） Catalyst Design for Selective Hydrodeoxygenation of Glycerol to 1,3-Propanediol, ACS CATALYSIS, 2020, 通讯作者
（39） Efficient One-pot Valorization of Ethanol to 1-Butanol over Earthabundant Ni-MgO Catalyst under Mild Conditions, Sustainable Energy Fuels, 2020, 通讯作者
（40） Solvent-Free Synthesis of Mg-Incorporated Nanocrystalline SAPO-34 Zeolites via Natural Clay for Chloromethane-to-Olefin Conversion, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 2020, 第 3 作者
（41） Insights into the High Activity and Methanol Selectivity of the Zn/ZrO2 Solid Solution Catalyst for CO2 Hydrogenation, JOURNAL OF PHYSICAL CHEMISTRY C, 2020, 通讯作者
（42） The role of oxophilic Mo species in Pt/MgO catalysts as extremely active sites for enhanced hydrodeoxygenation of dibenzofuran, CATALYSIS SCIENCE & TECHNOLOGY, 2020, 第 4 作者
（43） Mechanistic studies on millerite chlorination with ammonium chloride, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 通讯作者
（44） Cu single-atoms embedded in porous carbon nitride for selective oxidation of methane to oxygenates, CHEMICAL COMMUNICATIONS, 2020, 第 10 作者
（45） Electronic Structure and OxidationMechanism of Nickel–Copper Converter Matte from First-PrinciplesCalculations, ACS OMEGA, 2020, 通讯作者
（46） Synthesis of S-doped AuPbPt alloy nanowire-networks as superior catalysts towards the ORR and HER, JOURNAL OF MATERIALS CHEMISTRY A, 2020, 第 6 作者
（47） Efficient one-pot valorization of ethanol to 1-butanol over an earth-abundant Ni-MgO catalyst under mild conditions, SUSTAINABLE ENERGY & FUELS, 2020, 通讯作者
（48） Propagating DFT Uncertainty to Mechanism Determination, Degree of Rate Control, and Coverage Analysis: The Kinetics of Dry Reforming of Methane, JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 第 4 作者
（49） Sulfation Roasting of Nickel Oxide-Sulfide Mixed Ore Concentrate in the Presence of Ammonium Sulfate: Experimental and DFT Studies, METALS, 2019, 第 10 作者
（50） Efficient production of lactic acid from sugars over Sn-Beta zeolite in water: catalytic performance and mechanistic insights, SUSTAINABLE ENERGY & FUELS, 2019, 通讯作者
（51） Direct Production of Higher Oxygenates by Syngas Conversion over a Multifunctional Catalyst, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2019, 第 8 作者
（52） Fischer-Tropsch Synthesis to Olefins: Catalytic Performance and Structure Evolution of Co2C-Based Catalysts under a CO2 Environment, ACS CATALYSIS, 2019, 第 7 作者
（53） Particle Size Effects of Cobalt Carbide for Fischer-Tropsch to Olefins, ACS CATALYSIS, 2019, 第 4 作者
（54） 原子精度的钯原子簇催化硝基苯和苯甲醛反应制备苯甲酰胺, Benzalaniline from nitrobenzene and benzaldehyde catalyzed efficiently by an atomically precise palladium nanocluster, CHINESE JOURNAL OF CATALYSIS, 2019, 通讯作者
（55） Selective Transformation of CO2 and H-2 into Lower Olefins over In2O3-ZnZrOx/SAPO-34 Bifunctional Catalysts, CHEMSUSCHEM, 2019, 第 2 作者
（56） 原子精度的钯原子簇催化硝基苯和苯甲醛反应制备苯甲酰胺, Benzalaniline from nitrobenzene and benzaldehyde catalyzed efficiently by an atomically precise palladium nanocluster, CHINESE JOURNAL OF CATALYSIS, 2019, 通讯作者
（57） The on-and-off dynamics of thiophene on a nickel cluster enables efficient hydrodesulfurization and excellent stability at high temperatures, NANOSCALE, 2019, 通讯作者
（58） CO2 hydrogenation over cubic and hexagonal In2O3 phases: Catalytic mechanism and structure-property-activity relationship, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 第 1 作者
（59） Understanding of binding energy calibration in XPS of lanthanum oxide by in situ treatment, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 第 8 作者
（60） Insights into oil recovery, soil rehabilitation and low temperature behaviors of microwave-assisted petroleum-contaminated soil remediation, JOURNAL OF HAZARDOUS MATERIALS, 2019, 第 4 作者
（61） Selective Production of Aromatics Directly from Carbon Dioxide Hydrogenation, ACS CATALYSIS, 2019, 第 3 作者
（62） Direct CO2 hydrogenation into olefins and aromatics with high selectivity, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 第 3 作者
（63） 原子精度的钯原子簇催化硝基苯和苯甲醛反应制备苯甲酰胺, Benzalaniline from nitrobenzene and benzaldehyde catalyzed efficiently by an atomically precise palladium nanocluster, 催化学报, 2019, 第 3 作者
（64） The direct synthesis of a bio-lubricant by the oligomerization of methyllinoleate via castor oil, GREEN CHEMISTRY, 2019, 通讯作者
（65） Mechanistic studies on the catalytic transformation of glucose over acid or base catalysts, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 第 2 作者
（66） Enhanced activity of MgeFeeO ferrites for two-step thermochemical CO2 splitting, J. CO2 Util., 2018, 第 1 作者
（67） Online Kinetics Study of Oxidative Coupling of Methane over La2O3 for Methane Activation: What Is Behind the Distinguished Light-off Temperatures?, ACS CATALYSIS, 2018, 第 5 作者
（68） Enhanced activity of MgsbndFesbndO ferrites for two-step thermochemical CO2 splitting, JOURNAL OF CO2 UTILIZATION, 2018, 第 3 作者
（69） Guest-regulated chirality switching of planar chiral pseudo1catenanes, ORGANIC & BIOMOLECULAR CHEMISTRY, 2018, 第 4 作者
（70） Guest-regulated chirality switching of planar chiral pseudo1catenanes (vol 16, pg 2028, 2018), ORGANIC & BIOMOLECULAR CHEMISTRY, 2018, 第 4 作者
（71） Mn-promoted hydrogenation of microalgae (Chlorococcum sp.) to 1,2-propanediol and ethylene glycol over Ni-ZnO catalysts, APPLIED CATALYSIS A-GENERAL, 2018, 通讯作者
（72） Mechanistic insights into dopant-enhanced carbon dioxide hydrogenation into hydrocarbons over indium oxide/zeolite multifunctional catalysts, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 第 1 作者
（73） Ultralow Pt Catalyst for Formaldehyde Removal: The Determinant Role of Support, ISCIENCE, 2018, 第 6 作者
（74） Highly selective production of olefins from syngas with modified ASF distribution model, APPLIED CATALYSIS A-GENERAL, 2018, 第 4 作者
（75） Enhanced activity of Mg-Fe-O ferrites for two-step thermochemical CO2 splitting (vol 26, pg 544, 2018), JOURNAL OF CO2 UTILIZATION, 2018, 第 3 作者
（76） Photocatalytic coupling of methanol and formaldehyde into ethylene glycol with high atomic efficiency, CATALYSIS LETTERS, 2018, 第 4 作者
（77） Potassium tethered carbons with unparalleled adsorption capacity and selectivity for low-cost carbon dioxide capture from flue gas, ACS APPLIED MATERIALS & INTERFACES, 2018, 第 7 作者
（78） Formic acid-induced controlled-release hydrolysis of microalgae (scenedesmus) to lactic acid over sn-beta catalyst, CHEMSUSCHEM, 2018, 通讯作者
（79） Mechanism of selective and nonselective oxidation in La2O3-catalyzed oxidative coupling of methane reaction, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 第 1 作者
（80） Crucial role of support in glucose selective conversion into 1,2-propanediol and ethylene glycol over Ni-based catalysts: A combined experimental and computational study, APPLIED CATALYSIS A-GENERAL, 2018, 
（81） Enhanced activity of Mg-Fe-O ferrites for two-step thermochemical CO2 splitting, JOURNAL OF CO2 UTILIZATION, 2018, 第 3 作者
（82） Recent advances in the investigation of nanoeffects of Fischer-Tropsch catalysts, CATALYSIS TODAY, 2018, 第 7 作者
（83） Morphology control of Co2C nanostructures via the reduction process for direct production of lower olefins from syngas, JOURNAL OF CATALYSIS, 2018, 第 6 作者
（84） Energy dispersive spectrometry and first principles studies on the oxidation of pentlandite, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 通讯作者
（85） Role of zirconium in direct CO2 hydrogenation to lower olefins on oxide/zeolite bifunctional catalysts, JOURNAL OF CATALYSIS, 2018, 通讯作者
（86） Oxidation mechanism of chalcopyrite revealed by X-ray photoelectron spectroscopy and first principles studies, APPLIED SURFACE SCIENCE, 2018, 通讯作者
（87） Hydrofunctionalization of olefins to value-added chemicals via photocatalytic coupling, GREEN CHEMISTRY, 2018, 第 2 作者
（88） Direct Production of Lower Olefins from CO2 Conversion via Bifunctional Catalysis, ACS CATALYSIS, 2018, 第 3 作者
（89） Metal-Free Nitrogen-Doped Mesoporous Carbon for Electroreduction of CO2 to Ethanol, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2017, 第 4 作者
（90） Pd掺杂对Co_3O_4催化CH_4燃烧反应的影响：密度泛函理论计算, Effect of Pd doping on CH4 reactivity over Co3O4 catalysts from density-functional theory calculations, CHINESE JOURNAL OF CATALYSIS, 2017, 通讯作者
（91） Direct conversion of CO2 into liquid fuels with high selectivity over a bifunctional catalyst, NATURE CHEMISTRY, 2017, 第 2 作者
（92） Effect of Pd doping on CH4 reactivity over Co3O4 catalysts from density-functional theory calculations, CHINESE JOURNAL OF CATALYSIS, 2017, 通讯作者
（93） 锶掺杂对氧化镧催化甲烷氧化偶联反应的影响, Sr‐doping effects on La2O3catalyst for oxidative coupling of methane, 催化学报, 2017, 第 3 作者
（94） Mechanism of Microwave-Assisted Pyrolysis of Glucose to Furfural Revealed by Isotopic Tracer and Quantum Chemical Calculations, CHEMSUSCHEM, 2017, 通讯作者
（95） First principles studies on the selectivity of dimethoxymethane and methyl formate in methanol oxidation over v2o5/tio2-based catalysts, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 通讯作者
（96） First principles studies of CO2 and O-2 chemisorption on La2O3 surfaces, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 通讯作者
（97） First principles prediction of CH4 reactivities with Co3O4 nanocatalysts of different morphologies, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 通讯作者
（98） Computational studies on the surface structure and reactivity of mixed metal oxide catalysts: VOx/TiO2, SrOx/La2O3, and PdOx/Co3O4 for CH3OH and CH4 oxidation, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 第 1 作者
（99） Mechanism of the mn promoter via comn spinel for morphology control: formation of co2c nanoprisms for fischer-tropsch to olefins reaction, ACS CATALYSIS, 2017, 第 6 作者
（100） Sr-doping effects on La2O3 catalyst for oxidative coupling of methane, CHINESE JOURNAL OF CATALYSIS, 2017, 通讯作者
（101） Pd掺杂对Co3O4催化CH4燃烧反应的影响：密度泛函理论计算, Effect of Pd doping on CH4reactivity over Co3O4catalysts from density‐functional theory calculations, 催化学报, 2017, 第 3 作者
（102） Exclusive Formation of Formic Acid from CO2 Electroreduction by a Tunable Pd-Sn Alloy, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2017, 第 4 作者
（103） General trends for the effect of ionic substitution on the band gap of MAPbX3, SOLID STATE COMMUNICATIONS, 2017, 第 3 作者
（104） 锶掺杂对氧化镧催化甲烷氧化偶联反应的影响, Sr‐doping effects on La2O3catalyst for oxidative coupling of methane, 催化学报, 2017, 第 3 作者
（105） Effects of sodium on the catalytic performance of comn catalysts for fischer-tropsch to olefin reactions, ACS CATALYSIS, 2017, 第 8 作者
（106） Mechanistic investigation on the La2O3-catalyzed oxidative coupling of methane reaction, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 第 1 作者
（107） Effective Macroporous Core-Shell Structure of Alumina-Supported Spinel Ferrite for Carbon Dioxide Splitting Based on Chemical Looping, ENERGY TECHNOLOGY, 2016, 第 2 作者
（108） Self-regeneration of ferrites incorporated into matched matrices for thermochemical CO2 splitting, JOURNAL OF MATERIALS CHEMISTRY A, 2016, 第 3 作者
（109） CO2 Chemisorption and Its Effect on Methane Activation in La2O3-Catalyzed Oxidative Coupling of Methane, JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 通讯作者
（110） Highly Efficient and Stable Vanadia-Titania-Sulfate Catalysts for Methanol Oxidation to Methyl Formate: Synthesis and Mechanistic Study, JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 通讯作者
（111） Synthesis, oxygen permeability, and structural stability of BaCo0.7Fe0.3−xZrxO3−δ ceramic membranes, JOURNAL OF MEMBRANE SCIENCE, 2016, 第 6 作者
（112） Correlation between the acid-base properties of the la2o3 catalyst and its methane reactivity, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 通讯作者
（113） Highly Efficient and Stable Vanadia-Titania-Sulfate Catalysts for Methanol Oxidation to Methyl Formate: Synthesis and Mechanistic Study, JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 通讯作者
（114） Catalytic mechanisms of methanol oxidation to methyl formate on vanadia-titania and vanadia-titania-sulfate catalysts, JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 通讯作者
（115） Role of Peroxides on La2O3 Catalysts in Oxidative Coupling of Methane, JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 通讯作者
（116） Methane Activations by Lanthanum Oxide Clusters, JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 通讯作者
（117） Theoretical study on the dissociative adsorption of CH4 on Pd-doped Ni surfaces, CHINESE JOURNAL OF CATALYSIS, 2013, 通讯作者
（118） CO Dissociation Mechanism on Cu-Doped Fe(100) Surfaces, JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 通讯作者
（119） Ni-Doping Effects on Carbon Diffusion and Oxidation over Mo2C Surfaces, JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 通讯作者
（120） Pd掺杂的Ni催化剂表面CH 4 解离吸附的理论研究, Theoretical study on the dissociative adsorption of CH 4 on Pd-doped Ni surfaces, 催化学报, 2013, 第 2 作者
（121） Pd掺杂的Ni催化剂表面CH_4解离吸附的理论研究, Theoretical study on the dissociative adsorption of CH4 on Pd-doped Ni surfaces, CHINESE JOURNAL OF CATALYSIS, 2013, 通讯作者
（122） Matrix Infrared Spectra and Theoretical Studies of Thorium Oxide Species: ThOx, and Th2Oy, JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 第 6 作者

Mechanism of oxide-catalyzed selective oxidation: A computational perspective, Elsevier, 2019-12, 第 1 作者
Mechanistic studies toward the rational design of oxide catalysts for carbon dioxide hydrogenation, Elsevier, 2021-12, 第 1 作者

   

（ 1 ） 甲烷氧化偶联反应催化机制的实验和理论研究, 负责人, 境内委托项目, 2013-07--2017-06
（ 2 ） GPU加速密度泛函计算研究甲烷氧化偶联反应催化循环机制, 负责人, 国家任务, 2015-01--2018-12
（ 3 ） 合成气制备醇类化学品催化剂的构效关系及反应机理 研究, 负责人, 国家任务, 2018-05--2021-04
（ 4 ） CO2 hydrogenation to methanol over oxide catalysts, 负责人, 境内委托项目, 2020-09--2022-08
（ 5 ） 二氧化碳加氢氧化物催化剂的微观反应动力学模拟与计算机辅助设计, 负责人, 国家任务, 2022-01--2025-12

（1）表面缺陷及掺杂金属在 催化 二氧化碳加氢反应中的作用机制   第二十届全国催化学术会议   2021-10-15
（2）含碳资源高值化利用过程中的反应机理及催化剂设计   2020第三届全国工程热化学学术会议   2020-12-18
（3）生物质加氢脱氧反应的理论探索及催化剂设计   2020第三届能源与环境催化会议   2020-11-12
（4）生物质模型化合物催化转化机制及催化剂理性设计   2020全国有机固废处理与资源化利用研讨会   2020-11-09
（5）CO2 hydrogenation over cubic and hexagonal In2O3 phases: Catalytic mechanism and structure-property-activity relationship   2019年第257届ACS全国会议   2019-03-31
（6）氧化镧催化剂的电子结构及甲烷反应的构效关系   第22届全国稀土催化会议   2018-10-12
（7）面向能源化工的催化材料的理论研究   第9届国际分子模拟与信息技术应用学术会议   2018-05-18
（8）Synthesis and mechanistic study of a highly efficient catalyst for methanol oxidation to methyl formate   第252届美国化学会   2016-08-21
（9）Understanding Transition Metal Oxide-Catalyzed Reactions Using Cluster- and Surface-Based Approaches   第16届国际催化会议   2016-07-04
（10）过渡金属氧化物催化甲烷甲醇转化的分子机制   中国化学会第30届学术年会   2016-07-01