基本信息
田子奇  男  博导  中国科学院宁波材料技术与工程研究所
电子邮件: tianziqi@nimte.ac.cn
通信地址: 浙江省宁波市镇海区中官西路1219号
邮政编码: 315201

研究领域

理论与计算化学

材料模拟与设计

教育背景

2009-09--2014-06   南京大学   理学博士
2005-09--2009-06   南京大学   理学学士

出版信息

   
发表论文
(1) Ultrafine Fe2C Iron Carbide Nanoclusters Trapped in Topological Carbon Defects for Efficient Electroreduction of Carbon Dioxide, ADVANCED ENERGY MATERIALS, 2023, 第 8 作者
(2) Photoexcited Single-Electron Transfer for Efficient Green Synthesis of Cyclic Carbonate from CO2, ACS MATERIALS LETTERS, 2023, 通讯作者
(3) Toluene tolerated Li9.88GeP1.96Sb0.04S11.88Cl0.12 solid electrolyte towards ultrathin membrane for all-solid-state lithium batteries, Nano Letters, 2023, 通讯作者
(4) Hierarchical Chiral Self-Assembly of Lead Halide Perovskite Nanocrystals by Oriented Phase Transition, ADVANCED FUNCTIONAL MATERIALS, 2023, 通讯作者
(5) Theoretical exploration of the structural evolution of sodium sulfide clusters in Na-S batteries, APPLIED SURFACE SCIENCE, 2023, 通讯作者
(6) Four-functional iron/copper sulfide heterostructure for alkaline hybrid zinc batteries and water splitting, CHEMICAL ENGINEERING JOURNAL, 2023, 通讯作者
(7) 机器学习技术在气体吸附多孔材料研究中的应用进展, Progress in application of machine learning technology to study of porous materials for gas adsorption, 现代化工, 2022, 通讯作者
(8) Atomically Dispersed Dual Metal Sites Boost the Efficiency of Olefins Epoxidation in Tandem with CO2 Cycloaddition, NANO LETTERS, 2022, 第 2 作者
(9) Cost-Effective H2O2-Regeneration of Powdered Activated Carbon by Isolated Fe Sites, ADVANCED SCIENCE, 2022, 第 2 作者
(10) Theoretical investigation of single-atom catalysts anchored on pure carbon substrate for electroreduction of NO to NH3, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 通讯作者
(11) Theoretical study of the effect of coordination environment on the activity of metal macrocyclic complexes as electrocatalysts for oxygen reduction, ISCIENCE, 2022, 第 1 作者
(12) Understanding the CO2/CH4/N-2 Separation Performance of Nanoporous Amorphous N-Doped Carbon Combined Hybrid Monte Carlo with Machine Learning, ADVANCED THEORY AND SIMULATIONS, 2022, 通讯作者
(13) Ligand Defect Density Regulation in Metal-Organic Frameworks by Functional Group Engineering on Linkers, NANO LETTERS, 2022, 第 8 作者
(14) Theoretical Screening of Transition Metal Doped Defective MoS2 as Efficient Electrocatalyst for CO Conversion to CH4, CHEMPHYSCHEM, 2022, 第 3 作者
(15) Two-step pyrolysis to anchor ultrahigh-density single-atom FeN5 sites on carbon nitride for efficient Fenton-like catalysis near 0 °C, APPLIED CATALYSIS B: ENVIRONMENTAL, 2022, 通讯作者
(16) Rational Design of Smart Metal-Organic Frameworks for Light-Modulated Gas Transport, ACS APPLIED MATERIALS & INTERFACES, 2022, 通讯作者
(17) Ionic liquid-induced graphitization of biochar: N/P dual-doped carbon nanosheets for high-performance lithium/sodium storage, JOURNAL OF MATERIALS SCIENCE, 2021, 通讯作者
(18) Sacrificial Synthesis of Supported Ru Single Atoms and Clusters on N-doped Carbon Derived from Covalent Triazine Frameworks: A Charge Modulation Approach, ADVANCED SCIENCE, 2021, 第 7 作者
(19) In Situ Anchoring Polymetallic Phosphide Nanoparticles within Porous Prussian Blue Analogue Nanocages for Boosting Oxygen Evolution Catalysis, NANO LETTERS, 2021, 通讯作者
(20) Reaping the catalytic benefits of both surface (NiFe2O4) and underneath (Ni3Fe) layers for the oxygen evolution reaction, SUSTAINABLE ENERGY & FUELS, 2021, 第 5 作者
(21) Graphene-based mesoporous frameworks with ultrahigh nitrogen contents for highly efficient and selective sulfur dioxide capture, CHEMICAL ENGINEERING JOURNAL, 2021, 第 6 作者
(22) Hydrophobic-modified metal-hydroxide nanoflocculants enable one-step removal of multi-contaminants for drinking water production, ISCIENCE, 2021, 第 5 作者
(23) Theoretical investigation of defective MXenes as potential electrocatalysts for CO reduction toward C-2 products, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 通讯作者
(24) High-Throughput Screening of a Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia, ACS APPLIED MATERIALS & INTERFACES, 2021, 通讯作者
(25) Porous rod-like Ni_(2)P/Ni assemblies for enhanced urea electrooxidation, Porous rod-like Ni2P/Ni assemblies for enhanced urea electrooxidation, NANO RESEARCH, 2021, 通讯作者
(26) Fast and Stable Electrochemical Production of H2O2 by Electrode Architecture Engineering, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 2021, 第 9 作者
(27) Heterogeneous single-cluster catalysts(Mn_(3),Fe_(3),Co_(3),and Mo_(3))supported on nitrogen-doped graphene for robust electrochemical nitrogen reduction, Heterogeneous single–cluster catalysts (Mn3, Fe3, Co3, and Mo3) supported on nitrogen–doped graphene for robust electrochemical nitrogen reduction, JOURNAL OF ENERGY CHEMISTRY, 2021, 通讯作者
(28) Ionic liquid-induced low temperature graphitization of cellulose-derived biochar for high performance sodium storage, SURFACE & COATINGS TECHNOLOGY, 2021, 通讯作者
(29) Visible/infrared light-driven high-efficiency CO2 conversion into ethane based on a B-Co synergistic catalyst, JOURNAL OF MATERIALS CHEMISTRY A, 2020, 第 6 作者
(30) Efficient adsorption of four phenolic compounds using a robust nanocomposite fabricated by confining 2D porous organic polymers in 3D anion exchangers, CHEMICAL ENGINEERING JOURNAL, 2020, 第 4 作者
(31) Highly efficient N-2 fixation catalysts: transition-metal carbides M2C (MXenes), NANOSCALE, 2020, 第 4 作者
(32) Role of moderately hydrophobic chitosan flocculants in the removal of trace antibiotics from water and membrane fouling control, WATER RESEARCH, 2020, 第 5 作者
(33) 材料基因方法在材料设计中的应用, The Application of Materials Genome Approach in Materials Design, 数据与计算发展前沿, 2020, 第 2 作者
(34) Intrinsic defects in biomass-derived carbons facilitate electroreduction of CO2, Intrinsic defects in biomass-derived carbons facilitate electroreduction of CO2, NANO RESEARCH, 2020, 通讯作者
(35) Fabrication of thiophene/dicyanovinyl aggregation-induced fluorescent materials for preferable detection of picric acid, DYES AND PIGMENTS, 2020, 第 4 作者
(36) Atomically dispersed Lewis acid sites boost 2-electron oxygen reduction activity of carbon-based catalysts, NATURE COMMUNICATIONS, 2020, 通讯作者
(37) Regulating the Electronic Structure of CoP Nanosheets by O Incorporation for High-Efficiency Electrochemical Overall Water Splitting, ADVANCED FUNCTIONAL MATERIALS, 2020, 通讯作者
(38) Thermally regulated molybdate-based ionic liquids toward molecular oxygen activation for one-pot oxidative cascade catalysis, GREEN CHEMISTRY, 2020, 第 4 作者
(39) Enhanced scale inhibition against Ca-3(PO4)(2) and Fe2O3 in water using multi-functional fluorescently-tagged antibacterial scale inhibitors, ENVIRONMENTAL SCIENCE-WATER RESEARCH & TECHNOLOGY, 2020, 第 5 作者
(40) Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Property and Molecular Nonlinearity, JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 第 2 作者
(41) Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen-Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction, ADVANCED THEORY AND SIMULATIONS, 2020, 通讯作者
(42) Deep Eutectic Solvents Formed by N-Methylacetamide and Heterocyclic Weak Acids for Highly Efficient and Reversible Chemical Absorption of Ammonia, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2020, 第 4 作者
(43) Monitoring graphene oxide’s efficiency for removing Re(VII) and Cr(VI) with fluorescent silica hydrogels, ENVIRONMENTAL POLLUTION, 2020, 第 4 作者
(44) Insight into adsorption of combined antibiotic-heavy metal contaminants on graphene oxide in water, SEPARATION AND PURIFICATION TECHNOLOGY, 2020, 第 6 作者
(45) Slurry-like hybrid electrolyte with high lithium-ion transference number for dendrite-free lithium metal anode, Slurry-like hybrid electrolyte with high lithium-ion transference number for dendrite-free lithium metal anode, JOURNAL OF ENERGY CHEMISTRY, 2020, 第 6 作者
(46) Electronic modulation by N incorporation boosts the electrocatalytic performance of urchin-like Ni5P4 hollow microspheres for hydrogen evolution, CHEMICAL ENGINEERING JOURNAL, 2020, 通讯作者
(47) Ammonia Thermal Treatment toward Topological Defects in Porous Carbon for Enhanced Carbon Dioxide Electroreduction, ADVANCED MATERIALS, 2020, 第 3 作者
(48) Synergistic effects of heteroatom-decorated MXene catalysts for CO reduction reactions, NANOSCALE, 2020, 通讯作者
(49) Tuning Ion-Pair Interaction in Cuprous-Based Protic Ionic Liquids for Significantly Improved CO Capture, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 2019, 第 2 作者
(50) Fabricating Single-Atom Catalysts from Chelating Metal in Open Frameworks, ADVANCED MATERIALS, 2019, 通讯作者
(51) Confined Ionic Liquid in an Ionic Porous Aromatic Framework for Gas Separation, ACS APPLIED POLYMER MATERIALS, 2019, 第 1 作者
(52) Chromium-ruthenium oxide solid solution electrocatalyst for highly efficient oxygen evolution reaction in acidic media, NATURE COMMUNICATIONS, 2019, 第 2 作者
(53) Ultrafine Defective RuO2 Electrocatayst Integrated on Carbon Cloth for Robust Water Oxidation in Acidic Media, ADVANCED ENERGY MATERIALS, 2019, 通讯作者
(54) Theoretical Screening of Single Transition Metal Atoms Embedded in MXene Defects as Superior Electrocatalyst of Nitrogen Reduction Reaction, SMALL METHODS, 2019, 通讯作者
(55) Theoretical Investigation on the Single Transition-Metal Atom-Decorated Defective MoS2 for Electrocatalytic Ammonia Synthesis, ACS APPLIED MATERIALS & INTERFACES, 2019, 通讯作者
(56) Flocculation of different types of combined contaminants of antibiotics and heavy metals by thermo-responsive flocculants with various architectures, SEPARATION AND PURIFICATION TECHNOLOGY, 2019, 第 4 作者
(57) Transitional Metal Catalytic Pyrite Cathode Enables Ultrastable Four-Electron-Based All-Solid-State Lithium Batteries, ACS NANO, 2019, 通讯作者
(58) Hexagonal boron nitride nanosheet for effective ambient N_2 fixation to NH_3, NANO RESEARCH, 2019, 第 6 作者
(59) FeP/MoS2 Enriched with Dense Catalytic Sites and High Electrical Conductivity for the Hydrogen Evolution Reaction, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 2019, 第 4 作者
(60) Rhodium-Catalyzed Expeditious Synthesis of Indenes from Propargyl Alcohols and Organoboronic Acids by Selective 1,4-Rhodium Migration over beta-Oxygen Elimination, ACS CATALYSIS, 2019, 通讯作者
(61) Metal-support interaction boosted electrocatalysis of ultrasmall iridium nanoparticles supported on nitrogen doped graphene for highly efficient water electrolysis in acidic and alkaline media, NANO ENERGY, 2019, 第 9 作者
(62) Electrochemical N-2 fixation to NH3 under ambient conditions: Mo2N nanorod as a highly efficient and selective catalyst, CHEMICAL COMMUNICATIONS, 2018, 通讯作者
(63) Electrochemical Ammonia Synthesis via Nitrogen Reduction Reaction on a MoS2 Catalyst: Theoretical and Experimental Studies, ADVANCED MATERIALS, 2018, 第 6 作者
(64) Norfloxacin and Bisphenol-A Removal Using Temperature-Switchable Graphene Oxide, ACS APPLIED MATERIALS & INTERFACES, 2018, 第 5 作者
(65) High-Performance Electrohydrogenation of N-2 to NH3 Catalyzed by Multishelled Hollow Cr2O3 Microspheres under Ambient Conditions, ACSCATALYSIS, 2018, 第 5 作者
(66) Effect of pore density on gas permeation through nanoporous graphene membranes, NANOSCALE, 2018, 第 2 作者
(67) Environmental-friendly one-step fabrication of tertiary amine-functionalized adsorption resins for removal of benzophenone-4 from water, JOURNAL OF CLEANER PRODUCTION, 2018, 第 6 作者
(68) Enhanced removal of trace antibiotics from turbid water in the coexistence of natural organic matters using phenylalanine-modified-chitosan flocculants: Effect of flocculants’ molecular architectures, CHEMICAL ENGINEERING JOURNAL, 2018, 第 3 作者
(69) Recent Progress in the Theoretical Investigation of Electrocatalytic Reduction of CO2, ADVANCED THEORY AND SIMULATIONS, 2018, 第 1 作者
(70) Assembling Ultrasmall Copper-Doped Ruthenium Oxide Nanocrystals into Hollow Porous Polyhedra: Highly Robust Electrocatalysts for Oxygen Evolution in Acidic Media, ADVANCED MATERIALS, 2018, 通讯作者
(71) Insights into High Conductivity of the Two-Dimensional Iodine-Oxidized sp(2)-c-COF, ACS APPLIED MATERIALS & INTERFACES, 2018, 第 4 作者
(72) Identify the Removable Substructure in Carbon Activation, CHEMISTRY OF MATERIALS, 2017, 第 3 作者
(73) Ion-Gated Gas Separation through Porous Graphene, NANO LETTERS, 2017, 第 1 作者
(74) Design of Calix-Based Cages for CO2 Capture, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2017, 第 2 作者
(75) Highly Efficient Carbon Monoxide Capture by Carbanion-Functionalized Ionic Liquids through C-Site Interactions, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2017, 第 3 作者
(76) Optimal Size of a Cylindrical Pore for Post-Combustion CO2 Capture, JOURNAL OF PHYSICAL CHEMISTRY C, 2017, 第 2 作者
(77) What can molecular simulation do for global warming?, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2016, 第 1 作者
(78) The N-B Interaction through a Water Bridge: Understanding the Chemoselectivity of a Fluorescent Protein Based Probe for Peroxynitrite, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2016, 第 2 作者
(79) Multi-Molar Absorption of CO2 by the Activation of Carboxylate Groups in Amino Acid Ionic Liquids, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2016, 第 4 作者
(80) Site Partition: Turning One Site into Two for Adsorbing CO2, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2016, 第 1 作者
(81) 可见光驱动的偶氮苯分子开关的理论设计与计算模拟, Theoretical design and computational simulations of visible light driven azobenzene-based switches, 中国科学. 化学, 2015, 第 2 作者
(82) Dynamic simulations of stimuli-responsive switching of azobenzene derivatives in self-assembled monolayers: reactive rotation potential and switching functions, MOLECULAR SIMULATION, 2015, 第 1 作者
(83) Expanded Porphyrins as Two-Dimensional Porous Membranes for CO2 Separation, ACS APPLIED MATERIALS & INTERFACES, 2015, 第 1 作者
(84) Stability and Core-Level Signature of Nitrogen Dopants in Carbonaceous Materials, CHEMISTRY OF MATERIALS, 2015, 第 1 作者
(85) Ab Initio Screening of CO2-philic Groups, JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 第 1 作者
(86) Control of Chemoselectivity by Coordinated Water and Relative Size of Ligands to Metal Cations of Lewis Acid Catalysts for Cycloaddition of an Oxirane Derivative to an Aldehyde: Theoretical and Experimental Study, ORGANOMETALLICS, 2014, 第 1 作者
(87) Theoretical design of visible light driven azobenzene-based photo-switching molecules, CHEMICAL PHYSICS LETTERS, 2014, 第 2 作者
(88) Synthesis, characterization and electrochemiluminescent properties of cyclometalated platinum(II) complexes with substituted 2-phenylpyridine ligands, DALTON TRANSACTIONS, 2013, 第 5 作者
(89) Light- and Electric-Field-Induced Switching of Thiolated Azobenzene Self-Assembled Monolayer, JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 第 2 作者
(90) Reactive molecular dynamics simulations of switching processes of azobenzene-based monolayer on surface, JOURNAL OF CHEMICAL PHYSICS, 2013, 通讯作者
(91) Chiral Interconversions of Pd and/or Au Bis-Metalated 32Octaphyrins(1,0,1,0,1,0,1,0) Involving Huckel and Mobius Macrocyclic Topologies: A Theoretical Prediction, JOURNAL OF ORGANIC CHEMISTRY, 2012, 第 2 作者
(92) C-O Versus C-C Bond Cleavage: Selectivity Control in Lewis Acid Catalyzed Chemodivergent Cycloadditions of Aryl Oxiranyldicarboxylates with Aldehydes, and Theoretical Rationalizations of Reaction Pathways, CHEMISTRY-A EUROPEAN JOURNAL, 2012, 第 2 作者
(93) Phenothiazine-Anthraquinone Donor-Acceptor Molecules: Synthesis, Electronic Properties and DFT-TDDFT Computational Study, JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 第 4 作者
发表著作
(1) Molecular Simulation of Porous Graphene, CRC Press, 2019-11, 第 1 作者
(2) Ultrathin Membranes for Gas Separation, John Wiley & Sons, Ltd, 2020-02, 第 1 作者

科研活动

   
科研项目
( 1 ) 中国科学院“****C类青年俊才项目”, 负责人, 中国科学院计划, 2018-01--2019-12
( 2 ) 中国科学院宁波材料技术与工程研究所“团队人才”人才计划项目, 负责人, 研究所自主部署, 2017-10--2021-10
( 3 ) 用于气体分离的多孔骨架-流体分离介质复合膜的理论设计与模拟, 负责人, 国家任务, 2019-01--2021-12
( 4 ) 材料高通量计算/实验平台数据自动汇交技术, 参与, 国家任务, 2018-07--2022-06
( 5 ) 气体高效分离及电催化转化过程的理论方法开发与其在材料设计中的应用, 负责人, 研究所自主部署, 2018-01--2019-12
( 6 ) 率先行动“****”青年项目, 负责人, 中国科学院计划, 2020-01--2022-12
( 7 ) 数据驱动的高性能电解海水制氢系统开发, 负责人, 地方任务, 2020-08--2023-07
( 8 ) 机器学习辅助的铜合金微观结构与电催化性能研究, 负责人, 国家任务, 2022-01--2025-12
( 9 ) 数据驱动的电催化材料设计, 负责人, 地方任务, 2021-01--2023-12