070304-物理化学

功能材料理论模拟

2003-09--2008-06   中国科学院福建物质结构研究所   博士
1999-09--2003-06   福建师范大学   学士

   

2023-01~2026-01,中国科学院福建物质结构研究所, 研究员
2016-07~2017-07,中国科学院福建物质结构研究所, 访问学者
2016-01~2023-12,中国科学院福建物质结构研究所, 副研究员
2008-07~2015-12,中国科学院福建物质结构研究所, 助理研究员
2003-09~2008-06,中国科学院福建物质结构研究所, 博士
1999-09~2003-06,福建师范大学, 学士

   

（ 1 ） 一种白光发射的非掺杂稀土配位聚合物, 2017, 第 3 作者, 专利号: CN105349136B

（ 2 ） 一种可模拟样品吸脱附过程的原位光谱测试装置, 2016, 第 2 作者, 专利号: CN106198441A

   

（1） Metal-Organic Framework with Structural Flexibility Responding Specifically to Acetylene and Its Adsorption Behavior, ACS APPLIED MATERIALS & INTERFACES, 2022, 通讯作者
（2） Bucket Effect to Improve Third-Order Nonlinear Optical Response on Metal-Heteroaromatic Compounds, CHINESE JOURNAL OF CHEMISTRY, 2022, 通讯作者
（3） Silver-Templated gamma-Keggin Alkyltin-Oxo Cluster: Electronic Structure and Optical Limiting Effect, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2022, 通讯作者
（4） Black Titanium-Oxo Clusters with Ultralow Band Gaps and Enhanced Nonlinear Optical Performance, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2022, 通讯作者
（5） The effects of cation and halide anion on the electronic and optical properties of Ti-based double perovskite: A first-principles calculations, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2021, 第 6 作者
（6） Vertically Aligned MoS2 with In-Plane Selectively Cleaved Mo-S Bond for Hydrogen Production, NANO LETTERS, 2021, 第 3 作者
（7） Defective Fe3GeTe2 monolayer as a promising electrocatalyst for spontaneous nitrogen reduction reaction, JOURNAL OF MATERIALS CHEMISTRY A, 2021, 第 5 作者
（8） The exceptionally high moisture responsiveness of a new conductive-coordination-polymer based chemiresistive sensor, CRYSTENGCOMM, 2021, 通讯作者
（9） First-principles study of the stability, electronic and optical properties of CdTe under hydrostatic pressure, CHEMICAL PHYSICS LETTERS, 2021, 通讯作者
（10） High-throughput screening of transition metal single-atom catalyst anchored on Janus MoSSe basal plane for hydrogen evolution reaction, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2021, 第 7 作者
（11） MOF Nanosheet Reconstructed Two-Dimensional Bionic Nanochannel for Protonic Field-Effect Transistors, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, 通讯作者
（12） Design of Hybrid Zeolitic Imidazolate Framework-Derived Material with C-Mo-S Triatomic Coordination for Electrochemical Oxygen Reduction, SMALL, 2021, 第 4 作者
（13） Aluminium nanorings: configuration deformation and structural transformation, CHEMICAL COMMUNICATIONS, 2021, 第 2 作者
（14） Hybrid Zeolitic Imidazolate Frameworks for Promoting Electrocatalytic Oxygen Evolution via a Dual-Site Relay Mechanism, INORGANIC CHEMISTRY, 2021, 第 2 作者
（15） Combining a Titanium-Organic Cage and a Hydrogen-Bonded Organic Cage for Highly Effective Third-Order Nonlinear Optics, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, 第 4 作者
（16） Experimental and Theoretical Studies on Effects of Structural Modification of Tin Nanoclusters for Third-Order Nonlinear Optical Properties, INORGANIC CHEMISTRY, 2021, 通讯作者
（17） Designable Al-32-Oxo Clusters with Hydrotalcite-like Structures: Snapshots of Boundary Hydrolysis and Optical Limiting, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, 第 2 作者
（18） Theoretical screening of group IIIA-VIIA elements doping to promote hydrogen evolution of MoS2 basal plane, APPLIED SURFACE SCIENCE, 2021, 第 5 作者
（19） Theoretical screening of efficient single-atom catalysts for nitrogen fixation based on a defective BN monolayer, NANOSCALE, 2020, 第 6 作者
（20） 2D Boron Imidazolate Framework Nanosheets with Electrocatalytic Applications for Oxygen Evolution and Carbon Dioxide Reduction Reaction, SMALL, 2020, 第 4 作者
（21） N-Heterocyclic Carbene as a Surface Platform for Assembly of Homochiral Metal-Organic Framework Thin Films in Chiral Sensing, ACS APPLIED MATERIALS & INTERFACES, 2020, 第 3 作者
（22） Templated synthesis of cobalt subnanoclusters dispersed N/C nanocages from COFs for highly-efficient oxygen reduction reaction, CHEMICAL ENGINEERING JOURNAL, 2020, 第 2 作者
（23） Heterometallic Ag(2)Ti(10)and Ag4Ti8-oxo clusters with different silver doping models: synthesis, structure, and theoretical studies, DALTON TRANSACTIONS, 2020, 通讯作者
（24） Adsorption behavior of CO, CO2, H2, H2O, NO, and O2 on pristine and defective 2D monolayer ferromagnetic Fe3GeTe2, APPLIED SURFACE SCIENCE, 2020, 第 4 作者
（25） Three-in-One: Opened Charge-transfer channel, positively shifted oxidation potential, and enhanced visible light response of g-C3N4 photocatalyst through K and S Co-doping, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2020, 第 6 作者
（26） Enhancing hydrogen evolution of MoS_(2) basal planes by combining single-boron catalyst and compressive strain, Enhancing hydrogen evolution of MoS(2)basal planes by combining single-boron catalyst and compressive strain, FRONTIERS OF PHYSICS, 2020, 第 4 作者
（27） High-performance of nanostructured Ni/CeO2 catalyst on CO2 methanation, APPLIED CATALYSIS B-ENVIRONMENTAL, 2020, 第 2 作者
（28） CO 2 hydrogenation to high-value products via heterogeneous catalysis, NATURE COMMUNICATIONS, 2019, 第 10 作者
（29） Epitaxial growth of oriented prussian blue analogue derived well-aligned CoFe2O4 thin film for efficient oxygen evolution reaction, APPLIED CATALYSIS B-ENVIRONMENTAL, 2019, 第 2 作者
（30） Synergistic effect of fluoroethylene carbonate and lithium difluorophosphate on electrochemical performance of SiC-based lithium-ion battery, JOURNAL OF POWER SOURCES, 2019, 第 4 作者
（31） Stable lead-free Te-based double perovskites with tunable band gaps: a first-principles study, NEW JOURNAL OF CHEMISTRY, 2019, 通讯作者
（32） Theoretical Study of the Reverse Water Gas Shift Reaction on Copper Modified beta-Mo2C(001) Surfaces, JOURNALOFPHYSICALCHEMISTRYC, 2019, 通讯作者
（33） Ethylammonium as an alternative cation for efficient perovskite solar cells from first-principles calculations, RSC ADVANCES, 2019, 通讯作者
（34） Effect of Tributyl Borate on Electrochemical Performance at an Elevated Temperature of High-Voltage LiNi0.5Mn1.5O4 Cathode, ACS APPLIED MATERIALS & INTERFACES, 2019, 第 4 作者
（35） Photovoltaic Performance of Lead-Less Hybrid Perovskites from Theoretical Study, JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 第 2 作者
（36） Pressure-induced effects in the inorganic halide perovskite CsGeI3, RSC ADVANCES, 2019, 通讯作者
（37） Predicted photovoltaic performance of lead-based hybrid perovskites under the influence of a mixed-cation approach: theoretical insights, JOURNAL OF MATERIALS CHEMISTRY C, 2019, 通讯作者
（38） A surface-mounted MOF thin film with oriented nanosheet arrays for enhancing the oxygen evolution reaction, JOURNAL OF MATERIALS CHEMISTRY A, 2019, 第 2 作者
（39） First-Principles Modeling of Lead-Free Perovskites for Photovoltaic Applications, JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 通讯作者
（40） Di(methylsulfonyl) Ethane: New Electrolyte Additive for Enhancing LiCoO2/Electrolyte Interface Stability under High Voltage, ACS APPLIED MATERIALS & INTERFACES, 2019, 第 5 作者
（41） Tailoring nonlinear optical crystal borophosphate through the introduction of transition metal d orbitals for improving optical anisotropy and SHG response: a first-principles investigation, MATERIALS RESEARCH EXPRESS, 2018, 通讯作者
（42） Synergistic Effect of Doping and Compositing on Photocatalytic Efficiency: A Case Study of La2Ti2O7, ACS APPLIED MATERIALS & INTERFACES, 2018, 第 5 作者
（43） One-step synthesis of nonstoichiometric TiO2 nanorod films for enhanced photocatalytic H-2 evolution, DALTON TRANSACTIONS, 2018, 第 3 作者
（44） Incorporating Trialkylsilylethynyl-Substituted Head-to-Head Bithiophene Unit into Copolymers for Efficient Non-Fullerene Organic Solar Cells, ACS APPLIED MATERIALS & INTERFACES, 2018, 通讯作者
（45） Cobalt Boron Imidazolate Framework Derived Cobalt Nanoparticles Encapsulated in B/N Codoped Nanocarbon as Efficient Bifunctional Electrocatalysts for Overall Water Splitting, ADVANCED FUNCTIONAL MATERIALS, 2018, 第 3 作者
（46） Insight into the role of the promoters Pt, Ru and B in inhibiting the deactivation of Co catalysts in Fischer-Tropsch synthesis, APPLIED SURFACE SCIENCE, 2018, 第 3 作者
（47） Recent progress in improving the stability of copper-based catalysts for hydrogenation of carbon-oxygen bonds, CATALYSIS SCIENCE & TECHNOLOGY, 2018, 第 3 作者
（48） One-step synthesis of nonstoichiometric TiO2 nanorods films for enhanced photocatalytic H2 evolution, Dalton Transactions, 2018, 第 3 作者
（49） Screening novel candidates for mid-IR nonlinear optical materials from I-3-V-VI4 compounds, JOURNAL OF MATERIALS CHEMISTRY C, 2017, 第 4 作者
（50） A comprehensive understanding of water photooxidation on Ag3PO4 surfaces, RSC ADVANCES, 2017, 第 4 作者
（51） Computation-predicted, stable, and inexpensive single-atom nanocatalyst Pt@Mo2C - an important advanced material for H-2 production, JOURNAL OF MATERIALS CHEMISTRY A, 2017, 第 1 作者
（52） Anatase TiO2 film composed of nanorods with predominant{110} active facets as an excellent photocatalyst for water splitting, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2017, 第 3 作者
（53） Inert Can Be Advantageous: Advisable Reconstruction and Application of Palladium Chloride for the Preferential Oxidation of the Hydrogen Impurity in Carbon Monoxide Streams, CHEMCATCHEM, 2016, 第 2 作者
（54） Interfacial electronic structure and charge transfer of hybrid graphene quantum dot and graphitic carbon nitride nanocomposites: insights into high efficiency for photocatalytic solar water splitting, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 第 3 作者
（55） An effective strategy to achieve deeper coherent light for LiB3O5, JOURNAL OF MATERIALS CHEMISTRY C, 2016, 第 4 作者
（56） Strain engineering of nonlinear boron phosphate for phase matching in the ultraviolet region: a first-principles study, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2016, 第 5 作者
（57） Carbon monoxide oxidation catalysed by defective palladium chloride: DFT calculations, EXAFS, and in situ DRIRS measurements, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 第 1 作者
（58） Highly stable and sensitive LnMOF ratiometric thermometers constructed with mixed ligands, DALTON TRANSACTIONS, 2015, 第 3 作者
（59） Insights into the reaction mechanism of CO oxidative coupling to dimethyl oxalate over palladium: a combined DFT and IR study, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 第 1 作者
（60） Structure, elastic and piezoelectric properties of A3BO7 (A = Ga, Al; B = P, As) compounds: A DFT study, COMPUTATIONAL MATERIALS SCIENCE, 2015, 第 5 作者
（61） Ab-initio study on the electronic, optical and ferroelectric properties of LiOsO3, COMPUTATIONAL MATERIALS SCIENCE, 2015, 第 4 作者
（62） A novel Pd3O9@alpha-Al2O3 catalyst under a hydroxylated effect: high activity in the CO oxidation reaction, PHYSICALCHEMISTRYCHEMICALPHYSICS, 2015, 第 1 作者
（63） Mechanism of enhanced photocatalytic activities on N-doped La2Ti2O7: An insight from density-functional calculations, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2015, 第 4 作者
（64） Dopant-Controlled Morphology Evolution of WO3 Polyhedra Synthesized by RF Thermal Plasma and Their Sensing Properties, ACS APPLIED MATERIALS & INTERFACES, 2015, 第 2 作者
（65） Evaluation of Interactions between Urokinase Plasminogen and Inhibitors Using Molecular Dynamic Simulation and Free-Energy Calculation, JOURNAL OF PHYSICAL CHEMISTRY A, 2014, 第 4 作者
（66） Thermoelectric Properties of the CuGaTe_2 Crystal from First-principles Calculations: the Role of Doping and Temperature, CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2014, 第 5 作者
（67） Electrochemical preparation of metal-organic framework films for fast detection of nitro explosives, JOURNAL OF MATERIALS CHEMISTRY A, 2014, 第 4 作者
（68） A white-light-emitting LnMOF with color properties improved via Eu3+ doping: an alternative approach to a rational design for solid-state lighting, CHEMICAL COMMUNICATIONS, 2014, 第 2 作者
（69） Highly chemical and thermally stable luminescent EuxTb1-x MOF materials for broad-range pH and temperature sensors, JOURNAL OF MATERIALS CHEMISTRY C, 2014, 第 3 作者
（70） Thermoelectric Properties of the CuGaTe2 Crystal from First-principles Calculations:the Role of Doping and Temperature, Thermoelectric Properties of the CuGaTe2 Crystal from First-principles Calculations:the Role of Doping and Temperature, 结构化学, 2014, 第 5 作者
（71） Ab initio study of elasticity, piezoelectricity, and nonlinear optical performance in monoclinic NaAsSe2, JOURNAL OF ALLOYS AND COMPOUNDS, 2013, 第 4 作者
（72） Theoretical Study of Hydrated Cd~(2＋) Interactions with Guanine, Theoretical Study of Hydrated Cd~(2＋) Interactions with Guanine, CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2012, 第 4 作者
（73） The First Principles Investigations of the Thermoelectric Properties of GaN with p- and n-Type Doping, CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2012, 第 6 作者
（74） Theoretical Studies on the Binding of Cd~(2+) to Uracil and Its Thio-derivatives, CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2012, 第 4 作者
（75） Strain-induced improvements on linear and nonlinear optical properties of SrB4O7 crystal, AIP ADVANCES, 2012, 第 5 作者
（76） Mechanism Insights into Second-Order Nonlinear Optical Responses of Anionic Metal Clusters, JOURNAL OF CLUSTER SCIENCE, 2011, 第 1 作者
（77） Ultra-incompressible Ternary Diborides Re(0.5)Ir(0.5)B(2), Re(0.5)Tc(0.5)B(2), Os(0.5)W(0.5)B(2) and Os(0.5)Ru(0.5)B(2): Density Functional Calculation, CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2011, 第 5 作者
（78） Magnetic properties of nonmetal atoms absorbed MoS2 monolayers, APPLIEDPHYSICSLETTERS, 2010, 第 4 作者
（79） Modulating the electronic structures and optical absorption spectra of BeO nanotubes by uniaxial strain, APPLIED PHYSICS LETTERS, 2010, 第 4 作者
（80） (Hyper)polarizabilities and optical absorption spectra of MSi12 clusters (M = Sc-Zn): A theoretical study, CHEMICAL PHYSICS LETTERS, 2010, 第 4 作者
（81） Mixed-metal effects on ultra-incompressible metal diborides: Density functional computations, CHEMICAL PHYSICS LETTERS, 2010, 第 5 作者
（82） Solvent effect on quadratic hyperpolarizability of 4-(dimethylamino-4 '-stilbazole)tungsten pentacarbonyl: A revisit of mechanism for second-order response, CHEMICAL PHYSICS LETTERS, 2009, 第 1 作者
（83） Dipole polarizabilities of trimetallic nitride endohedral fullerenes M3N@C-2n (M = Sc and Y; 2n=68-98), CHEMICAL PHYSICS LETTERS, 2009, 第 4 作者
（84） Second-order nonlinear optical properties of transition metal clusters MoS4Cu4X2Py2 (M = Mo, W; X = Br, I), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 第 1 作者
（85） Two cobalt(II) coordination polymers Co-2(H2O)(4)(Hbidc)(2)(n) and Co(Hbidc)(n) (Hbidc=1H-benzimidazole-5,6-dicarboxylate): syntheses, crystal structures, and magnetic properties, CRYSTENGCOMM, 2009, 第 4 作者
（86） Theoretical studies on the bonding of Cd2+ to adenine and thymine: Tautomeric equilibrium and metalation in base pairing, CHEMICAL PHYSICS LETTERS, 2009, 第 3 作者
（87） Direct metal-metal interaction contributions to quadratic hyperpolarizability: A study on dirhenium complexes, JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 第 1 作者
（88） Theoretical investigations of nonlinear optical properties of transition metal cluster anionsa, CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2008, 第 4 作者
（89） Theoretical Investigations of Nonlinear Optical Properties of Transition Metal Cluster Anions, Theoretical Investigations of Nonlinear Optical Properties of Transition Metal Cluster Anions, 结构化学, 2008, 第 4 作者
（90） Solvent and intermolecular effects on first hyperpolarizabilities of organometallic tungsten-carbonyl complexes, a TDDFT study, JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 第 1 作者
（91） TDDFT study on electronic absorption spectra and second-order NLO properties of penta-nuclear planar "open" transition metal cluster complexes, ACTA CHIMICA SINICA, 2006, 第 4 作者

   

（ 1 ） 金属簇簇芯芳香性和三阶非线性光学性能的构效关系研究, 负责人, 国家任务, 2022-01--2024-12

（1）金属簇簇芯芳香性和三阶非线性光学性能的构效关系研究   “团簇构筑、功能及多级演化”重大研究计划2021-2022年度学术交流会   李巧红   2022-03-11