张家旭 - 哈尔滨工业大学 - 化工与化学学院

个人简介

张家旭，男，汉族，教授/博导。 2014年入选哈工大 ”海内外人才引进计划“，主持国家自然科学基金重点项目子课题、面上项目，教育部留学回国基金，国家重点实验室开放课题，中科院化学所青年人才培育基金，哈工大海外人才计划基金。课题组从事有机和生物化学中重要化学反应的机理研究、大气和燃烧化学方面量子化学和动力学模拟、航天器防护涂层材料的开发与设计、绿色催化剂设计和催化机理研究等。在Science、JACS、Nature Communication等高水平期刊发表SCI论文70余篇，获他引1000余次。研究成果被美国化学学会、英国皇家化学学会专题报道，并选为 C&EN Cover Story、期刊封面、热点文章。工作经历 2006.12 - 2011.02 美国德州理工大学，化学与生物化学系博士后 2011.03 - 2012.09 美国弗吉尼亚理工大学，化学系博士后 2012.10 - 2014.03 中科院化学所，分子反应动力学国家重点实验室副研究员 2014.04 - 至今哈尔滨工业大学，基础与交叉科学研究院教授/博导荣誉称号 2014年入选哈工大 “海内外人才引进计划” 2013年中科院化学所青年人才培育基金

研究领域

利用化学动力学模拟和量子化学计算致力于以下研究：有机和生物化学中气相及液相反应动力学航天器防护涂层材料的开发与设计，表面功能材料的生物改造生物化学反应中酶催化机制大气和燃烧化学反应机制及动力学过程发展动力学模拟方法和程序

近期论文

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Wang, H.; Liu, X.; Zhao, S.; Fu, G.; Zhen, W.; Yang, L.*; Zhang, J.* A Trade-off between Solvation and Collision Activation in Steering Competing E2 and SN2 Dynamics. Precis. Chem. 2023, ××××, ×××, ×××-×××.（封面，Front Cover） Zhao, S.; Fu G.; Zhen W.; Wang, H.; Yang, L.*; Zhang, J.*Competitive dynamics of E2 and SN2 reactiondriven by collision energy and leaving group. Phys. Chem. Chem. Phys. 2023, 25, 28086-28093. Zhen, W.; Zhao S.; Fu, G.; Wang H.; Sun J.; Yang, L.*; Zhang, J.* Effects of Methyl Substitution and Leaving Group on E2/SN2 Competition for Reactions of F- with RY (R = CH3, C2H5, iC3H7, tC4H9; Y = Cl, I). Molecules 2023, 28(17), 6269. Zhao, S.; Wang, H.; Fu G.; Zhen W.; Liu M.; Yang, L.*; Zhang, J.* E2/SN2 Selectivity Driven by Reaction Dynamics. Insight into Halogen Bonding. Precis. Chem. 2023, 1, 8, 507-515.（ACS Chinese highlight报道） Zhao, S.; Fu, G.; Zhen, W.; Wang, H.; Liu, M.; Yang, L.*; Zhang, J.* Nucleophile Effects on the E2/SN2 Competition for the X- + CH3CH2Cl Reactions: A Theoretical Study. J. Phys. Chem. A 2023, 127(15), 3381-3389. Yang, Y.; Zhen, W.; Zhao, T.; Wu, M.; Ma, S.; Zhao, L.; Wu, J.; Liu, L.*; Zhang, J.*; Yao, T.* Engineering low-valence Moδ+ (0<δ<4) sites on MoS2 surface: Accelerating Fe3+/Fe2+ cycle, maximizing H2O2 activation efficiency, and extending applicable pH range in photo-Fenton reaction. J. Clean. Prod. 2023, 404, 136918. Bi, L.; Fu, G.; Cai, D.; Shen, J.; Zhang, J.; Kang, J.*; Cheng, Y.; Yan, P.; Zhou, Y.; Chen, Z.* Electron rich P doped g-C3N4 for photodegradation of 2,4-dichlorophenoxyacetic acid under visible light by improving oxygen adsorption: Performance and catalytic mechanism.Sep. Purif. Technol. 2023, 306, 122562. Xu, D.; Fu, G.; Li, Z.; Zhen, W.; Wang, H.; Liu, M.; Sun, J.*; Zhang, J.*; Yang, L.* Functional Regulation of ZnAl-LDHs and Mechanism of Photocatalytic Reduction of CO2: A DFT Study. Molecules 2023, 28(2), 738. Fu, G.; Song, X.; Zhao, S.; Zhang, J.* Synergistic Effects of B-F/B-S and Nitrogen Vacancy Co-Doping on g-C3N4 and Photocatalytic CO2 Reduction Mechanisms: A DFT Study. Molecules 2022, 27(21), 7611. Fu, G.; Song, X.; Zhao, S.; Zhang, J.* Synergistic Effects of B-F/B-S and Nitrogen Vacancy Co-Doping on g-C3N4 and Photocatalytic CO2 Reduction Mechanisms: A DFT Study. Molecules 2022, 27(21), 7611. Zhao, S.; Fu, G.; Zhen, W.; Yang, L.*; Sun, J.*; Zhang, J.* Reaction mechanism conversion induced by the contest of nucleophile and leaving group. Phys. Chem. Chem. Phys.2022, 24, 24146-24154. Guan, Y.; Zhao, S.; Li, J.; Deng, X.; Ma, S.; Zhang, Y.; Jiang, B.; Xin, B.; Zhang, J. *; Wu, J.* Partially oxidized MXenes-derived C-TiO2/Ti3C2 coupled with Fe-C3N4 as a ternary Z-scheme heterojunction: Enhanced photothermal and photo- Fenton performance. J. Colloid Interface Sci. 2022, 626, 639-652. He, J.; Fu, G.; Zhang, J*.; Xu, P.; Sun, J*. Multistage Electron Distribution Engineering of Iridium Oxide by Codoping W and Sn for Enhanced Acidic Water Oxidation Electrocatalysis. Small. 2022, 18, 220336. Liang, C.; Lu, Z.; Zheng, M.; Chen, M.; Zhang, Y.; Zhang, B.; Zhang, J.; Xu, P.* Band Structure Engineering within Two-Dimensional Borocarbonitride Nanosheets for Surface-Enhanced Raman Scattering. Nano Lett. 2022, 22, 16, 6590-6598. Guan, Y.; Fu, G.; Wang, Q.; Ma, S.; Yang, Y.; Xin, B.; Zhang, J*.; Wu, J.* Fe, Co, N co-doped hollow carbon capsules as a full pH range catalyst for pollutant degradation via a non-radical path in Fenton-like reaction. Sep. Purif. Technol. 2022, 299, 121699. Wu, S.; Mu, Z.; Fu, G.; Zhang, J.*; Wang, Y*. Multi-regulation of charge separation and band structure by a novel O-doped g-C3N4 nanosheets homojunction for enhanced photodegradation performance. J. Alloys Compd. 2022, 918, 165793. Zhao, S.; Yan, S.; Liu, X.; Yang, L.*; Sun, S.*; Zhang, J.*Effect of water on dynamics of HOCO radical. Chem. Phys. 2021, 546, 111173. Liu, X.; Yin, S.; Zhao, S.; Yang, L.*; Sun, S.*; Zhang, J.* Theoretical studies on CH4 combustion in O2/H2O atmosphere. Comput. Theor. Chem. 2021, 1199, 113199. Wang, Y.; Zhao, S.; Liu, X.; Zhen, W.; Fu, G.; Yang, L.*; Sun, S.*; and Zhang, J.* Direct dynamics in a proton transfer reaction of isomer product competition. Insight into the suppressed formation of the isoformyl cation. Phys. Chem. Chem. Phys. 2021, 23, 10814-10821. Cui, J.; Zhao, S.; Liu, X.; Yang, L.; Sun, S.*; Zhang, J.* Theoretical studies on NH2 + NO2 reaction: Driven by reaction dynamics. Int. J. Mass Spectrom. 2021, 462, 116522. Cheng, H.; Zhao, S.; Gu, M.; Liu, X.; Zhang, J.; Sun, S.*; Yang, L.*; Direct dynamics simulations on the atomic mechanisms of 4O+ + CH3I reaction. Int. J. Mass Spectrom. 2021, 461, 116504. Yang, C.; Chen, Y.; Qu, Y.; Zhang, J.; and Sun, J.* Phase-controllable polymerized ionic liquids for CO2 fixation into cyclic carbonates. Sustain. Energ. Fuels 2021, 5, 1026-1033. Liu, C.; Yang, L.; Zhang, J.; Sun J.* Facile fabrication of a heterogeneous Co-modified pyridinecarboxaldehyde-polyethylenimine catalyst for efficient CO2 conversion under mild conditions. Inorg. Chem. Front. 2020, 7, 1140-1147. Gu, M.; Guo, R.; Zhang, J.*; Yao, Y.*; Yang, L.* Thermal dissociation of the singly protonated Arginine: Competition between side-chain and backbone fragmentation. Chem. Phys. 2020, 538, 110890. Gu, M.; Zhang, J.*; Hase, W. L.; Yang, L.* Direct Dynamics Simulations of the Thermal Fragmentation of a Protonated Peptide Containing Arginine. Acs Omega 2020, 5, 1463-1471. Yang, C.; Chen, Y.; Xu, P.; Yang, L.; Zhang, J.*; Sun, J.* Facile synthesis of zinc halide-based ionic liquid for efficient conversion of carbon dioxide to cyclic carbonates. Mol. Catal. 2020, 480, 110637. Xie, J.; Zhang, J.; Sun, R.; Wester, R.; Hase, W. L.* Correlation Between the Velocity Scattering Angle and Product Relative Translational Energy for SN2 Reactions. Comparison of Experiments and Direct Dynamics Simulations. Int. J. Mass. Spectrom. 2019, 438, 115-123. Shoji, A.; Schanzenbach, D.; Merrill, R.; Zhang, J.; Yang, L.; Sun, R.* Theoretical Study of the Potential Energy Profile of the HBr+ + CO2 → HOCO+ + Br Reaction. J. Phys. Chem. A 2019, 123, 9791-9799. Ning, H.; Huang, X.; Yang, L.*; Zhang, J.* Molecular Design of Organoplatinum(II) Complexes Through a DFT/TDDFT Study: Photophysical Properties and Intermolecular Interactions. Comput. Theor. Chem. 2019, 1150, 91-101. Liu, C.; Ye, Y.; Jiang, Z.; Xu, P.; Zhang, J.; Sun, J.* Carbon Dioxide Activation and Conversion by Hyperbranched Polyethylenimine/ZnI2 Catalysts. Ind. Eng. Chem. Res.2019, 58, 872-878. Gu, M.; Yang, L.*; Hase, W. L.; Sun, J.*; Zhang, J.* Energy Transfer of Peptide Ions Colliding with a Self-Assembled Monolayer Surface. The Influence of Peptide Ion Size. Chinese J. Chem. 2019, 37, 237-243. Gu, M.; Liu, X.; Yang, L.; Sun, S.*; Zhang, J.* Dynamics of Cl-(H2O) + CH3I Substitution Reaction: The Influences of Solvent and Nucleophile. J. Phys. Chem. A 2019, 123(11), 2203-2210. Wang, J.; Ning, H.; Yang, L.*; Zhang, J.* Influences of enhanced conjugated framework on the structures and photophysical properties of BF2 core compounds containing 1,8-naphthyridine derivative: A DFT/TD-DFT study. Opt. Mater. 2018, 84, 694-702. Liu, X.; Zhang, J.*; Yang, L.*; Hase, W. L.* How a Solvent Molecule Affects Competing Elimination and Substitution Dynamics. Insight into Mechanism Evolution with Increased Solvation. J. Am. Chem. Soc. 2018, 140（35）, 10995-11005. (封面，JACS Spotlights亮点文章，国家自然科学基金委报道，哈工大（HIT TIMES）报道，X-MOL专题报道) Liu, X.；Yang, L.*; Zhang, J.*; Sun, J. Competition of F/OH-Induced SN2 and Proton-Transfer Reactions with Increased Solvation. J. Phys. Chem. A 2018, 122, 9446-9453. (封面) Yang, C.; Liu, M.; Zhang, J.*; Wang, X.; Jiang, Y.; Sun, J.* Facile synthesis of DBU-based ionic liquids cooperated with ZnI2 as catalysts for efficient cycloaddition of CO2 to epoxides under mild and solvent-free conditions. Mol. Catal. 2018, 450, 39-45. Liu, X.; Xie, J. Zhang, J.*; Yang, L.* Hase, W. L. Steric Effects of Solvent Molecules on SN2 Substitution Dynamic. J. Phys. Chem. Lett. 2017, 8（8）, 1885-1892. Carrascosa, E.; Meyer, J.; Zhang, J.; Stei, M.; Michaelsen, T.; Hase, W. L.; Yang, L.; Wester, R.* Imaging Dynamic Fingerprints of Competing E2 and SN2 Reactions. Nat. Commun. 2017, 8, 25.（aexperiment, btheory） (Nature News and views 英国牛津大学Vallance教授评论“The fingerprints of reaction mechanisms”) Yang, L.; Liu, X.; Zhang, J.*; Xie, J. Effects of Microsolvation on a SN2 Reaction: Indirect Atomistic Dynamics and Weakened Suppression of Reactivity. Phys. Chem. Chem. Phys. 2017, 19(15), 9992-9999. Yang, L.; Zhang, J.*.; Xie, J.; Ma, X. Y.; Zhang, L. Y.; Zhao, C. Y.; Hase, W. L. Competing E2 and SN2 Mechanisms for the F- + CH3CH2I Reaction. J. Phys. Chem. A 2017, 121, 1078-1085. Liu, X.; Zhao, C.; Yang, L.*; Zhang, J.*; Sun, R. Indirect Dynamics in SN2@N. Insight into the Influence of Central Atom. Phys. Chem. Chem. Phys.2017, 19(34), 22691-22699. Ma, Y.; Ma, X.; Li, A.; Guo, H.; Yang, L.; Zhang, J.; Hase, W. L.* Potential Energy Surface Stationary Points and Dynamics of the F- + CH3I Double Inversion Mechanism. Phys. Chem. Chem. Phys.2017, 19, 20127-20136. Ma, Y.; Ma, X.; Li, A.; Guo, H.; Yang, L.; Zhang, J.; Hase, W. L.* Potential Energy Surface Stationary Points and Dynamics of the F- + CH3I Double Inversion Mechanism. Phys. Chem. Chem. Phys.2017, 19, 20127-20136. Xie, J.; Ma, X.; Zhang, J.; Hierl, P. M.; Viggiano, A. A.; Hase, W. L.* Effect of Microsolvation on the OH–(H2O)n + CH3I Rate Constant. Comparison of Experiment and Calculations for OH–(H2O)2 + CH3I. Int. J. Mass Spectrom. 2017, 418, 122-129. Yang L.; Zhang, J.* The Non-IRC Mechanism of OH Anion Reaction with CH3OOH Revealed by Direct Dynamics Simulations. Comput. Theor. Chem. 2016, 1090, 47-51. Zhang, J.; Yang L.*; Sheng, L.* Electronic Structure Theory Study of the Microsolvated F–(H2O) + CH3I SN2 Reaction. J. Phys. Chem. A 2016, 120, 3613-3622. Yang L.; Zhang, J.* The Potential Energy Surface of OH Anion Reaction with CH3OOH: Theoretical Investigations. Comput. Theor. Chem. 2016, 1089, 1-5. Zhang, J.; Yang L.*; Xie, J.; Hase, W. L. Microsolvated F-(H2O) + CH3I SN2 Reaction Dynamics. Insight into the Suppressed Formation of Solvated Products. J. Phys. Chem. Lett.2016, 7, 660-665. Liu, X.; Zhang, J.*; Yang, L.*; Sun, R. Theoretical Studies on F– + NH2Cl Reaction: Nucleophilic Substitution at Neutral Nitrogen. J. Phys. Chem. A 2016, 120, 3740-3746. Liu, X.; Zhang, J.*; Yang, L.*; Sun, R. Theoretical Studies on F– + NH2Cl Reaction: Nucleophilic Substitution at Neutral Nitrogen. J. Phys. Chem. A 2016, 120, 3740-3746. Zhang, J.; Xie, J.; Hase, W. L.* Dynamics of the F- + CH3I → HF + CH2I- Proton Transfer Reaction. J. Phys. Chem. A 2015, 119, 12517-12525. Sun, R.; Davda, R. J. Zhang, J.; Hase, W. L.* Comparison of Direct Dynamics Simulations with Different Electronic Structure Methods. F- + CH3I with MP2 and DFT/B97-1. Phys. Chem. Chem. Phys. 2015, 17, 2589-2597. Sun, R.; Xie, J.; Zhang, J.; Hase, W. L.* The F- + CH3I → FCH3 + I- Entrance Channel Potential Energy Surface. Comparison of Electronic Structure Methods. Int. J. Mass Spectrom. 2015, 377, 222-227. Xie, J.; Zhang, J.; Hase, W. L.* Is There Hydrogen Bonding for Gas Phase SN2 Pre-Reaction Complexes? Int. J. Mass Spectrom. 2015, 378, 14-19. Xie, J.; Otto, R.; Mikosch, J.; Zhang, J.; Wester, R.; Hase, W. L.* Identification of Atomic-Level Mechanisms for Gas-Phase X- + CH3Y SN2 Reactions by Combined Experiments and Simulations. ACC. Chem. Res. 2014, 47, 2960-2969. Zhang, J.; Lourderaj, U.; Sun, R.; Mikosch, J.; Wester, R.*; Hase, W. L.* Simulation Studies of the Cl- + CH3I SN2 Nucleophilic Substitution Reaction. Comparison with Ion Imaging Experiments. J. Chem. Phys. 2013, 138, 114309. Pan, L.; Bian, W.*; Zhang, J.* The Effect of Explicit Solvent on Photodegradation of Decabromodiphenyl Ether in Toluene: Insights from Theoretical Study. J. Phys. Chem. A 2013, 117, 5291-5298. Zhang, J.*; Yang, L. Troya, D. Chemical Dynamics Simulations of Hydroxyl Radical Reaction with Ethene. Chin. J. Chem. Phys. 2013, 26, 765-773. （动力学专辑邀请文章） Mikosch, J.; Zhang, J.; Trippel, S; Eichhorn, C.; Otto, R.; Sun, R.; de Jong, W. A.; Weidemüller, M.; Hase, W. L.; Wester, R.* Indirect dynamics in a highly exoergic substitution reaction. J. Am. Chem. Soc. 2013, 135, 4250-4259. (aexperiment, btheory, 封面) Manikandan, P.; Zhang, J.; Hase, W. L.* Chemical Dynamics Simulations of X- + CH3Y → XCH3 + Y- Gas-Phase SN2 Nucleophilic Substitution Reactions. Non-Statistical Dynamics and Non-Traditional Reaction Mechanisms. J. Phys. Chem. A 2012, 116, 3061-3080. (Feature Articles, 封面) Siebert, M. R.; Zhang, J.; Addepalli, S. V.; Tantillo, D. J.; Hase, W. L.* The Need for Enzymatic Steering in Abietic Acid Biosynthesis: Gas-Phase Chemical Dynamics Simulations of Carbocation Rearrangements on a Bifurcating Potential Energy Surface. J. Am. Chem. Soc. 2011, 133, 8335-8343. Zhang, J.; Mikosch, J.; Trippel, S.; Otto, R. Weidemüller, M.; Wester, R.; Hase, W. L.* F- + CH3I → FCH3 + I- Reaction Dynamics. Non-Traditional Atomistic Mechanisms and Formation of a Hydrogen-Bonded Complex. J. Phys. Chem. Lett. 2010, 1, 2747-2752. Zhang, J.; Hase, W. L.* Electronic Structure Theory Study of the F- + CH3I → FCH3 + I- Potential Energy Surface. J. Phys. Chem. A. 2010, 114, 9635-9643. Zhang, J.; Lourderaj, U.; Addepalli, S. V.; de Jong, W. A.; Hase, W. L.* Quantum Chemical Calculations of the Cl- + CH3I → CH3Cl + I- Potential Energy Surface. J. Phys. Chem. A 2009, 113, 1976-1984. Yang, L.; Shroll, R. M.; Zhang, J.; Lourderaj, U.; Hase, W. L.* Theoretical Investigation of Mechanisms for the Gas-Phase Unimolecular Decomposition of DMMP. J. Phys. Chem. A. 2009, 113, 13762-13771. Mikosch, J.; Trippel, S.; Eichhorn, C.; Otto, R.; Lourderaj, U.; Zhang, J.; Hase, W. L.; Weidemüller, M.; Wester, R.* Imaging Nucleophilic Substitution Dynamics. Science 2008, 319, 183-186. (aexperiment, btheory) （C&EN (ACS)和Chemistry World (RSC)专题报道，C&EN (ACS) Cover Story，Science评论） Zhao, X.; Zhang, J.; Liu, J.; Li, X.; Li, Z.* Theoretical Study on the Mechanism of the C2H + O Reaction. Chem. Phys. Lett. 2007, 436, 41-46. hang, J.; Li, Z.* Liu, J.; Sun, C. Theoretical Study on the Mechanism of the CH2F + NO2 Reaction. J. Comput. Chem.2006, 27, 894-905. hang, J.; Li, Z.* Liu, J.; Sun, C. Theoretical Mechanistic Study on the Radical-Molecule Reaction of CH2OH with NO2. J. Phys. Chem. A. 2006, 110, 2690-2697. hang, J.; Li, Z.* Liu, J.; Sun, C. Theoretical Mechanistic Study on the Radical-Molecule Reaction of CHCl2/CCl3 with NO2. J. Comput. Chem. 2006, 27, 661-671. hang, J.; Li, Z.* Liu, J.; Sun, C. Theoretical Mechanistic Study on the Radical-Molecule Reaction of CHCl2/CCl3 with NO2. J. Comput. Chem. 2006, 27, 661-671. hang, J.; Li, Z.* Liu, J.; Sun, C. Theoretical Study on Reaction Mechanism of the Cyanogen Radical with Nitrogen Dioxide. J. Phys. Chem. A. 2005, 109, 10307-10313. hang, J.; Liu, J.; Li, Z.* Sun, C. Theoretical Study on Reaction Mechanism of the Ketenylidene Radical with Nitrogen Dioxide. J. Phys. Chem. A. 2005, 109, 6503-6508. hang, J.; Liu, J.; Li, Z.* Sun, C. Theoretical Study on the Reaction Mechanism of the Methyl Radical with Nitrogen Oxides. J. Comput. Chem. 2005, 26, 807-817. hang, J.; Liu, J.; Li, Z.*; Sun, C. Theoretical Study on Reaction Mechanism of the Fluoromethylene Radical with Nitrogen Dioxide. J. Comput. Chem. 2004, 25, 1888-1894. 1.Zhang, J.; Liu, J.; Li, Z.*; Sun, C. Theoretical Study on the Mechanism of the 1CHCl + NO2 Reaction. J. Comput. Chem. 2004, 25, 1184-1190.

学术兼职

中国化学会会员 Environ. Sci. Technol. 通讯评审人 Chin. J. Chem. Phys. 通讯评审人