基本信息
高嶷男博导中国科学院上海应用物理研究所
电子邮件： gaoyi@sinap.ac.cn
通信地址： 中国科学院上海应用物理研究所
邮政编码： 201800

研究领域计算化学,计算材料学,理论催化,计算生物学

招生信息现招收硕士、博士研究生、联合培养研究生以及博士后研究人员。
招生专业070304-物理化学（含：化学物理）
070320-计算机化学
0703J1-纳米科学与技术

招生方向界面物理与化学
界面水及溶液性质
纳米材料与生物大分子结构与功能


教育背景 1997-09--2002-09 南京大学 理学博士
1992-09--1997-06 南京大学 理学学士

学历
学位

工作经历
工作简历 2012-01--今 中国科学院上海应用物理研究所 研究员
2009-11--2011-11 美国内布拉斯加大学林肯分校 研究员
2004-11--2009-11 美国内布拉斯加大学林肯分校 博士后研究员
2002-12--2004-10 香港科技大学 博士后

社会兼职

教授课程

专利与奖励
奖励信息
专利成果

出版信息
发表论文（1）Reversible Loss of Core-shell Structure for Ni-Au Bimetallic Nanoparticles During CO2 Hydrogenation,Nature Catalysis,2020-03,通讯作者
（2）Reshaping of Metal Nanoparticles in Reaction Conditions,Angewandte Chemie International Edition,2020-03,通讯作者
（3）Van der Waals Interfacial Reconstruction in Monolayer Transition-Metal Dichalcogenides and Gold Heterojunctions,Nature Communications,2020-02,第6作者
（4）Coalescence of Au nanoparticles without ligand detachment,Physical Review Letters,2020-02,通讯作者
（5）Visualizing H2O molecules reacting at TiO2 active sites with transmission electron microscopy,Science,2020-01,通讯作者
（6）Water-Assisted Homolytic Dissociation of Propyne on Reduced Ceria Surface,Angewandte Chemie International Edition,2020-01,第5作者
（7）Unexpected Strong Xe Binding by Host-Guest Interaction,Phyiscal Chemistry Chemical Physics,2019-11,通讯作者
（8）Unraveling a New Chemical Mechanism of Missing Sulfate Formation in Aerosol Haze: Gaseous NO2 with Aqueous HSO3-/SO32-,Journal of the American Chemical Society,2019-11,通讯作者
（9）Anisotropic Adsorption of 2-Phenylethy Alcohol on Rutile (110) Surface,Journal of Phsical Chemistry C,2019-11,通讯作者
（10）Tuning surface segregation composition of PdCo alloy by the atmosphere for increasing electrocatalytic activity,Sustainable Energy & Fuels,2019-10,通讯作者
（11）Computational discovery of weak-intermolecular-interaction-tuning ferroelectricity/ferroelasticity of pure organic rotator-stator-type assemblies designed through symmetry/structure-limited structure search,Molecular Systems Design & Engineering,2019-10,第3作者
（12）Surface Composition Evolution of Bimetallic Alloys under Reaction Conditions,Journal of Phsical Chemistry C,2019-10,通讯作者
（13）Real-time Simulation of Nonequilibrium Nanocrystal Transformation,Advanced Theory & Simulations,2019,通讯作者
（14）Universal Description of Heating-induced Reshaping Preference in Bimetallic Nanoparticles,Nanoscale,2019,通讯作者
（15）Dipole-Dipole Interaction Tuning the Photoluminescence of Silicon Quantum dots in Water Vapor Environment,Nanoscale,2019,通讯作者
（16）Iron Clusters Embedded in Graphene Nanocavities: Heat-Induced Structural Evolution and Catalytic C?C Bond Breaking,ACS Applied Nano Materials,2019,第3作者
（17）Interfacial Water and Catalysis,Acta Physica Sinica,2019,通讯作者
（18）Oxygen Vacancy Dynamics and Entanglement with Polaron Hopping at the Reduced CeO2(111) Surface,Physical Review Letters,2019,通讯作者
（19）Surface faceting and compositional evolution of Pd@Au core?shell nanocrystals during in situ annealing,Physical Chemistry Chemical Physics,2019,第9作者
（20）Reshaping Dynamics of Gold Nanoparticles under H2 and O2 at Atmospheric Pressure.,ACS Nano,2019,第4作者
（21）Surface Segregation in CuNi Nanoparticle Catalysts during CO2 Hydrogenation: the Role of CO in the Reactant Mixture,Journal of Physical Chemistry C,2019,第9作者
（22）Oriented Attachment Growth of Monocrystalline Cuprous Oxide Nanowires in Pure Water,Nanoscale Advances,2019,第5作者
（23）Rational Design of One-Dimensional Hybrid Organic-Inorganic Perovskites with Room-Temperature Ferroelectricity and Strong Piezoelectricity,Materials Horizon,2019,第3作者
（24）The Structure of Oxygen Vacancies in the Near-Surface of Reduced CeO2 (111) under Strain,Frontiers in Chemistry,2019,通讯作者
（25）Atomic Mechanism in Layer-by-layer Growth via Surface Reconstruction,Nano Letters,2019,通讯作者
（26）Reshaping of Rh Nanoparticles in Operando Conditions,Catalysis Today,2019,通讯作者
（27）Multiscale Atomistic Simulation of Metal Nanoparticles in Working Conditions,Nanoscale Advances,2019,通讯作者
（28）The Evolution in Catalytic Activity Driven by Periodic Transformation in the Inner Sites of Au8n+4(SR)4n+8 Nanoclusters,Advanced Functional Materials,2019,通讯作者
（29）Unveiling the atomic structures of the minority surfaces of TiO2 nanocrystal,Chemistry of Materials,2018,通讯作者
（30）Carboxylic acid group induced oxygen vacancy migration on anatase (101) surface,Langmuir,2018,通讯作者
（31）Thiolate-Protected Hollow Gold Nanospheres,Acta Physico-Chimica Sinica,2018,通讯作者
（32）Reactivating Catalytic Surface: Insights into the Role of Hot Holes in Plasmonic Catalysis,Small,2018,第5作者
（33）Unraveling the Oxygen Vacancy Structures on the Reduced CeO2(111) Surface,Physical Review Materials,2018,通讯作者
（34）Asymmetry induces Q-band split in the electronic excitations of magnesium porphyrin,Molecular Physics,2018,第2作者
（35）Shape Evolution of Metal Nanoparticles in Binary Gas Environment,Journal of Physical Chemistry C,2018,通讯作者
（36）Facet-specific interaction between methanol and TiO2 probed by sum-frequency vibrational spectroscopy,PNAS,2018,通讯作者
（37）Pd-Pt Nanoalloy Transformation Pathways at Atomic Scale,Materials Today Nano,2018,通讯作者
（38）The Structural Isomerism in Gold Nanoclusters,Nanoscale,2018,通讯作者
（39）Reconstruction of Supported Metal Nanoparticles in Reaction Conditions,Angewandte Chemie International Edition,2018,通讯作者
（40）Unexpected N2 Induced Refacetting of Palladium Nanoparticles,Chemical Communications,2018,通讯作者
（41）Effect of Confinement on the Water Rotation via Quantum Tunneling,Nanoscale,2018,通讯作者
（42）Assessment of Catalytic Activities of Gold Nanoclusters with Simple Structure Descriptors,ACS Catalysis,2018,通讯作者
（43）The Effects of Aerogen-Bonding on the Geometries and Spectral Properties of Several Small Molecular Clusters Containing XeO3,Journal of Physics: Condensed Matters,2018,通讯作者
（44）Application of Electron Counting Rule in Ligand-Protected Gold Nanoclusters,Accounts of Chemical Research,2018,通讯作者
（45）Direct in situ TEM visualization and insight of the facet-dependent sintering behaviors of Au on TiO2,Angewandte Chemie International Edition,2018,通讯作者
（46）Ti12Xe: A Twelve-Coordinated Xe-containing Molecule,Physical Letters A,2017,通讯作者
（47）The Switch of the Binding Behaviors between Xe and π System Induced by the Change of Oxidation State of Cu Ion,Molecular Simulation,2017,通讯作者
（48）Au3(μ3-S)(0e) Elementary Block: New Insights into Ligated Gold Clusters with μ3-Sulfido Motifs,Nanoscale,2017,通讯作者
（49）Catalytic Role of Vacancy Diffusion in Ceria Supported Gold Catalyst,Chemical Communications,2017,通讯作者
（50）Inert Gas Deactivates Protein Activity by Aggregation,Scientific Reports,2017,第7作者
（51）In-situ Observation of Thermal Proton Transport through Graphene Layers,ACS Nano,2017,第3作者
（52）Correspondence: Reply to ‘On the bonding in ligand-protected gold clusters’,Nature Communications,2017,通讯作者
（53）In situ TEM Studies of Shape Evolution of Pd Nanoparticles under Oxygen and Hydrogen Environment at Atmospheric Pressure,Chemical Communications,2017,通讯作者
（54）Design of High-Performance Pd-based Alloy Nanocatalysts for Direct Synthesis of H2O2,ACS Catalysis,2017,通讯作者
（55）Au13(8e): A Secondary Block for Describing a Special Group of Liganded Gold Clusters Containing Icosahedral Au13 Motifs,Chemical Physics Letters,2017,通讯作者
（56）Equilibrium Shape of Metal Nanoparticles under Reactive Gas Conditions,The Journal of Physical Chemistry C,2017,通讯作者
（57）Supersonic Thermal Excitation Induced Shock Wave in Black Phosphorene,Physical Review B,2017,第3作者
（58）Ceria-supported Single-Atom Catalysts on Water Dissociation Reaction: A First-Principle DFT+U investigation,Chemistry-A European Journal,2016,通讯作者
（59）Enhanced Aerogen-π Interaction by Cation-π Force,Chemistry-A European Journal,2016,通讯作者
（60）A New Understanding of Inert Gas Narcosis,Chinese Physics B,2016,通讯作者
（61）Medium-Sized Au40(SR)24 and Au52(SR)32 Nanoclusters with Distinct Gold-Kernel Structure and Spectroscopy Features,Nanoscale,2016,通讯作者
（62）Unraveling a Generic Growth Pattern in Structure Evolution of Thiolate-Protected Gold Nanoclusters,Nanoscale,2016,通讯作者
（63）Conformational Flexibility of PPII-helix: A Density Functional Theory Study,Chemical Physics Letters,2016,通讯作者
（64）Structure Stability of AuTi4 Nanocluster with Water Adsorption,Physics Letters A,2016,通讯作者
（65）Shape Evolution of Metal Nanoparticles in Water Vapor Environments,Nano Letters,2016,通讯作者
（66）Effect of Water Adsorption on Photoluminescence of Silicon Quantum Dots,The Journal of Physical Chemistry Letters,2016,通讯作者
（67）3D Flexible Water Channel: Stretchability of Nanoscale Water Bridge,Nanoscale,2016,第5作者
（68）PdCu Alloy Nanoparticle-Decorated Copper Nanotubes as Enhanced Electrocatalysts: DFT Prediction Validated by Experiment,Nanotechnology,2016,通讯作者
（69）Anisotropy Enhancement of Thermal Energy Transport in Supported Black Phosphorene,J. Phys. Chem. Lett.,2016,第3作者
（70）Evolution of Anatase Surface Active Sites in Ambient Probed by Sum-Frequency Spectroscopy,Science Advances,2016,第4作者
（71）Microscopic Mechanism for Light-induced Degradation of Silicon Solar Cell in Water Vapor Environment,Nano Energy,2016,通讯作者
（72）A Grand Unified Model for Liganded Gold Clusters,Nature Communications,2016,通讯作者
（73）Near Infrared Emissive Alkynyl-Protected Au24 Nanocluster,Angewandte Chemie International Edition,2015,通讯作者
（74）Unravelling the Atomic Structures of the Au68(SR)34 Nanoparticles,The Journal of Physical Chemistry C,2015,通讯作者
（75）Impeded Mass Transportation Due to Defects in Thermally Driven nanotube nanomotors,The Journal of Physical Chemistry C,2015,第2作者
（76）Is Aerogen-π Interaction Capable of Initiating the Noncovalent Chemistry of Group 18?,Chemistry-An Asian Journal,2015,通讯作者
（77）Nano-scale Hydrophilicity on Metal Surfaces at Room Temperature: Coupling Lattice Constants and Crystal Faces,The Journal of Physical Chemistry C,2015,第2作者
（78）Unravelling structures of protection ligands on gold nanoparticles-The first-principle study on the structure of Au68(SH)32,Science Advances,2015,通讯作者
（79）Magic-Number Gold Nanoclusters with diameter 1 to 3.5 nm: Relative Stability and Catalytic Activity for CO Oxidation,Nano Letters,2015,第4作者
（80）2D-3D Structure Transition of Gold Clusters on Reduced CeO2(111) Surfaces and Its Influence on CO and O2 Adsorption: A Comprehensive DFT + U Investigation.,Nanoscale,2015,通讯作者
（81）Interaction between O2 and Neutral/Charged Aun (n=1-3) Clusters: A Comparative Study between Density-Functional Theory and Coupled Cluster Calculations,Chemical Physics Letters,2014,通讯作者
（82）Design of Fullerene-Based Frameworks for Hydrogen Storage.,Journal of Materials Chemistry A,2014,第1作者
（83）Control of crystallographic orientation in diamond synthesis through laser resonant vibrational excitation of precursor molecules,Scientific Reports,2014,第4作者
（84）Interplay between Water and TiO2 Anatase (101) Surface with subsurface Oxygen Vacancy.,Physical Review Letters,2014,通讯作者
（85）Theoretical Advances of the Structures and Activities of Small-Sized Gold Nanoclusters.,Chinese Science Bulletin,2014,通讯作者
（86）Ice or Water: Thermal Properties of Monolayer Water Adsorbed on a Substrate.,Journal of Statistical Mechanics: Theory and Experiment ,2013,第2作者
（87）Aggregated Gas Molecules: Toxic to Protein,Scientific Reports,2013,通讯作者
（88）Ligand Effects of Thiolate-Protected Au102 Nanoclusters.,Journal of Physical Chemistry C,2013,第1作者
（89）CO Oxidation on TiO2(110) Supported Subnanometer Gold Clusters: Size and Shape Effects.,Journal of the American Chemical Society,2013,第2作者
（90）Water-Promoted O2 Dissociation on Small-Sized Anionic Gold Clusters.,ACS Catalysis,2012,第1作者
（91）[CTi72+]: Heptacoordinate Carbon Motif,Journal of Physical Chemistry Letters,2012,第1作者
（92）Edge-decorated Graphene Nanoribbons by Scandium as Hydrogen Storage Media..,Nanoscale,2012,第2作者
（93）Interlocked Catenane-Like Structure Predicted in Au24(SR)20: Implication to Structural Evolution of Thiolated Gold Clusters from Homoleptic Gold(I) Thiolates to Core-Stacked Nanoparticles.,Journal of the American Chemical Society,2012,第4作者
（94）Silicon-Containging Multidecker Organometallic Complexes and Nanowires: A Density Functional Theory Study,Journal of Physical Chemistry Letters,2012,第3作者
（95）Covalent Reinforcement of Hydrogen-Bonded Discs into Stably Folded Helical Structures,Organic Letters,2011,第3作者
（96）Catalytic Activities of Subnanometer Gold Clusters (Au16-Au18, Au20 and Au27-Au35) for CO Oxidation.,ACS Nano,2011,第1作者
（97）Probing the Structure Evolution of Medium-Sized Gold Clusters: Aun- (n=27 to 35),Journal of the American Chemical Society,2010,第3作者
（98）Icosahedral Crown Gold Nanocluster Au43Cu12 with High Catalytic Activities,Nano Letters,2010,第1作者
（99）Patterned Hydrogenation of Graphene: Magnetic Quantum Dot Array,The Journal of Physical Chemistry C,2010,第3作者
（100）Investigating Active Site of Gold Nanoparticle Au55(PPh3)12Cl6 in Selective Oxidation,ACS Nano,2009,第3作者
（101）Thiolate-Protected Au20(SR)16 Cluster: Prolate Au8 Core with New [Au3(SR)4] Staple Motif,Journal of the American Chemical Society,2009,第2作者
（102）Detecting Weak Interactions between Au- and Gas Molecules: A Photoelectron Spectroscopic and Ab Initio Study,Journal of the American Chemical Society,2009,第1作者
（103）Search for Lowest-Energy Nonclassical Fullerene III: C22,The Journal of Physical Chemistry A,2009,第2作者
（104）Materials Design of Half Metallic Graphene and Graphene Nanoribbons,Applied Physics Letters,2009,第3作者
（105）Ab Initio Study of Structural and Magnetic Properties of TMn(ferrocene)n+1 (TM = Sc, Ti, V, Mn) Sandwich Clusters and Nanowires (n = infinity),ACS Nano,2009,第3作者
（106）Onset of Double Helical Structure in Small-Sized Homoleptic Gold Thiolate Clusters,The Journal of Physical Chemistry A,2009,第3作者
（107）Structural Prediction of Thiolate-Protected Au38: A face-Fused Bi-icosahedral Au Core,Journal of the American Chemical Society,2008,第2作者
（108）Effective CO oxidation on endohedral gold-cage nanoclusters,The Journal of Physical Chemistry C,2008,第1作者
（109）Ab initio study of thiolate-protected Au102 nanocluster,ACS Nano,2008,第1作者
（110）Medium-Sized Double Magic Metal Clusters: Al@Cu54￣ and Al@Ag54￣,Journal of Chemical Physics,2008,第1作者
（111）Ab initio study of hydrogen adsorption on benzenoid linkers in metal-organic framework materials,Journal of Physics: Condensed Matters,2007,第1作者
（112）A Global Search of Highly Stable Gold-Covered Bimetallic Clusters M@Aun (n = 8-17): Endohedral Gold Clusters,Chemphyschem,2006,第1作者
（113）Gold-caged metal clusters with large HOMO-LUMO gap and high electron affinity,Journal of the American Chemical Society,2005,第1作者
（114）Au42: An alternative icosahedral golden fullerene cage,Journal of the American Chemical Society,2005,第1作者
（115）M4-Si28 (M=Al, Ga): Metal-encapsulated tetrahedral silicon fullerene,Journal of Chemical Physics,2005,第1作者
（116）Crystalline ice grown on the surface of the ferroelectric polymer poly-vinylidene fluoride and trifluoroethylene ,Journal of the American Chemical Society,2005,第4作者
（117）Electronic structure of thiophene oligomer dications: An alternative interpretation from the spin-unrestricted DFT study,The Journal of Physical Chemistry A,2002,第1作者
（118）The valence bond study for benzenoid hydrocarbons of medium to infinite sizes,The Journal of Physical Chemistry A,2002,第1作者

发表著作

科研活动
科研项目（ 1 ） 纳米材料表面水及溶液特征研究, 主持,部委级,2012-01--2017-01
（ 2 ） ****, 主持,部委级,2013-01--2015-12
（ 3 ） 关于金属/金属氧化物纳米材料在水解氢气反应中原理和作用的理论研究 , 主持,国家级,2013-01--2016-12
（ 4 ） 浦江人才计划, 主持,省级,2013-09--2015-08
（ 5 ） 水-固界面作用新机制的理论研究, 主持,国家级,2016-01--2019-12
（ 6 ） 金属纳米团簇结构组成及演变基本规律的理论研究, 主持,国家级,2018-01--2021-12

参与会议 （1） Controllable Design of Gold Nanocatalysts，全国青年化学物理学家论坛，2012-07，高嶷
（2） Explore the Catalytic Activities of Medium-Sized Gold Clusters，2012-06，高嶷
（3） Theoretical Study of Au Nanoclusters’ Structural Evolution and Their Catalytic Activities，2012-04，高嶷
（4） CO Oxidation on Gold Nanoclusters Size-effect or Not，2011-03，Yi Gao, Nan Shao, Xiao Cheng Zeng
（5） Theoretical Exploration of Diamond Surface Controlling Mechanism and Some Precursors Suggestion，2010-03，高嶷


合作情况
项目协作单位

指导学生