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, 第 11 作者
（2） Bucket Effect to Improve Third-Order Nonlinear Optical Response on Metal-Heteroaromatic Compounds, CHINESE JOURNAL OF CHEMISTRY, 2022, 第 11 作者
（3） Silver-Templated gamma-Keggin Alkyltin-Oxo Cluster: Electronic Structure and Optical Limiting Effect, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2022, 第 11 作者
（4） Black Titanium-Oxo Clusters with Ultralow Band Gaps and Enhanced Nonlinear Optical Performance, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2022, 第 11 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, 第 11 作者
（9） First-principles study of the stability, electronic and optical properties of CdTe under hydrostatic pressure, CHEMICAL PHYSICS LETTERS, 2021, 第 11 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, 第 11 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, 第 11 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, 第 11 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, 第 11 作者
（32） Theoretical Study of the Reverse Water Gas Shift Reaction on Copper Modified beta-Mo2C(001) Surfaces, JOURNALOFPHYSICALCHEMISTRYC, 2019, 第 11 作者
（33） Ethylammonium as an alternative cation for efficient perovskite solar cells from first-principles calculations, RSC ADVANCES, 2019, 第 11 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, 第 11 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, 第 11 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, 第 11 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, 第 11 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, 第 11 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