李群祥 - 中国科学技术大学 - 合肥微尺度物质科学国家研究中心

个人简介

Dr. Li obtained his B. S. in Physics department of Central China Normal University (CCNU) in 1993, his Ph. D in Condensed Matter Physics, the Center of Fundamental Physics, University of Science and Technology of China (USCT) in 1999. After being a postdoctoral fellow at Open Laboratory of Bond Selective Chemistry (USTC, 1999.9-2001.7), he moved to Department of Chemical Physics (USTC) as an associate professor (2001.8-2007.12), and Professor (2008.1 - present). During the past years, he visit or worked at the Hongkong Polytechnic University (1999.2-4), The University of Tokyo (Japan, 2001.11-2002.3), National Institute of Materials Science (Japan, 2005.2-2006.3),and Nanyang Technological University (Singapore, 2008.2-3) as a visiting scholar or scientist. His research interests focus on theoretical and computational chemical physics. In the peer reviewed SCI journals (i.e. Phys. Rev. Lett., J. Chem. Phys., J. Phys. Chem., Phys. Rev. B, and Science), he published more than 100 SCI papers, which have been cited more than 2600 times. Referee of Phys. Rev. Lett., Phys. Rev. B, J. Chem. Phys., J. Phys. Chem., J. Solid State Chem., Chin. Phys. Lett.,Chin. Phys. B etc.

研究领域

Single-molecule Chemical Physics: It is the smallest building block of matter with chemical property. Since the intrinsic properties of individual molecules can not be explored in an ensemble of molecules where many properties are averaged and affected by local environment, one has to investigate the adsorption behavior and the nature of molecule-surface interaction from the physics and chemistry points of view by combining with theoretical simulations and experimental measurements. Based on density functional theory (DFT) calculations, we focus on determining the adsorption site and orientation, calculating the electronic and magnetic properties, and simulating the experimental STM image, STS spectroscopy and dI/dV mapping. Then we probe and manipulate the electronic, vibrational, or spin states of the adsorption systems as well as their chemical reactivity. Molecular electronics: It is a branch of nanotechnology that uses single molecules as electronic components. Because single molecules constitute the smallest stable structures imaginable this miniaturization is the ultimate goal for shrinking electrical circuits. The molecules utilized have properties that resemble traditional electronic components such as a molecular transistor and rectifier. Our activities focus on exploring the charge and spin transport properties through functional single-molecule (i.e. fullerene, MPc, magnets) bridged between various electrodes (i. e. Au, CNT, graphene), explaining the experimental measurements, designing functional model devices (i.e. molecular switch, negative differential resistance, and spin-filter). Computational functional materials: We focus on quantitative simulations and modeling of low-dimensional functional materials properties and novel phenomena, including the growth, mechanical, electronic, transport and dynamical properties of the materials based on density functional theory calculations. Then we aim to clarify the structure-property relationship and to explore basic rules for designing innovative functions. At the same time, we are also interested in interface simulation, which is a cutting-edge research at present, and pleased to discuss with experimentalists, intensively.

近期论文

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Mingchun Guo#, Qiangqiang Meng#, Mingliang Gao, Lirong Zheng, Qunxiang Li*, Long Jiao*, and Hailong Jiang*, Single-Atom Pt Loaded on MOF-Derived Porous TiO2 with Maximized Pt Atom Utilization for Selective Hydrogenation of Halonitro-benzene, Angew. Chem. Int. Ed. 63, e202418964, (2024) (https://doi.org/10.1002/anie.202418964). Mingchun Guo#, Xinyu Guan#, Qiangqiang Meng, Ming-Liang Gao, Qunxiang Li, and Hailong Jiang*, Tailoring Catalysis of Encapsulated Platinum Nanoparticles by Pore Wall Engineering of Covalent Organic Frameworks, Angew. Chem. Int. Ed. 63, e202410097 (2024)(https://doi.org/10.1002/anie.202410097). Cun Long, Long Cao, Liwei Ge, Qunxiang Li, YiJing Yan, Rui-Xue Xu, Yao Wang*, and Xiao Zheng*, Quantum neural network approach to Markovian dissipative dynamics of many-body open quantum systems, The Journal of Chemical Physics, 161, 084105 (2024) (https://doi.org/10.1063/5.0220357). Shanshan Liu, Xingxing Li*, and Qunxiang Li*, Two-Dimensional Chiral Covalent Organic Frameworks with Significant Rashba-Dresselhaus Spin Splitting, The Journal of Physical Chemistry Letters, 15, 8790 (2024) (https://doi.org/10.1021/acs.jpclett.4c01276). Jianing Wang#, Weiwei Chen#, Zhengya Wang, Jie Meng, Ruoting Yin, Miaogen Chen, Chuanxu Ma*, Qunxiang Li*, and Bing Wang*, Designer topological flat bands in one-dimensional armchair graphene antidot lattices，Physics Review B 110, 115138 (2024)(https://doi.org/10.1103/PhysRevB.110.115138). Wangzhong Tang#, Jie Meng#, Tao Ding#, Haisen Huang, Chuntian Tan, Qingao Zhong, Heng Cao*, Qunxiang Li*, Xiaoliang Xu*, and Jinlong Yang, Efficient Interfacial Charge Transfer Enables Nearly 100% Selectivity for Solar-Light-Driven CO2 Conversion, ACS Catalysis, 14, 7506 (2024) (https://doi.org/10.1021/acscatal.4c01020). Li Sheng, Weiyi Wang, Jiajun Wang*, Wenhua Zhang, Qunxiang Li*, Jinlong Yang, High-Throughput Computational Screening of Novel Two-Dimensional Covalent Organic Frameworks for Efficient Photocatalytic Overall Water Splitting, The Journal of Physical Chemistry Letters, 14, 5016 (2024) (https://doi.org/10.1021/acs.jpclett.4c00818). Wangzhong Tang#, Heng Cao#, Peiyu Ma#, Tao Ding, Sishi Huang, Jiajun Wang*, Qunxiang Li*, Xiaoliang Xu*, and Jinlong Yang, Construction of Electron Capture and Transfer Center for Highly Efficient and Selective Solar-Light-Driven CO2 Conversion, Nano Lett. 24, 5317 (2024) (https://doi.org/10.1021/acs.nanolett.4c010644). Li Sheng#, Xiaomin Fu#, Chao Jia, Xingxing Li*, and Qunxiang Li*, Large and Nonlinear Electric Field Response in a Two-Dimensional Ferroelectric Rashba Material, Journal of University of Science and Technology of China (JUSTC), 54, 0602 (2024)(http://doi.org/10.52396/JUSTC-2024-0004). Shanshan Liu, Ke Xu*, Xingxing Li*, Qunxiang Li, and Jinlong Yang, Obtaining Giant Rashba-Dresselhaus Spin Splitting in Two-Dimensional Chiral Metal-Organic Frameworks, Chemical Sciences, 15, 6916 (2024)(https://doi.org/10.1039/d3sc06636c). Linjie Chen, Zhenfa Zheng, Qijing Zheng*, Qunxiang Li*, and Jin Zhao*, Photoexcitation Induced Spin Dynamics in 1T-VSe2 Investigated by Ab Initio Nonadiabatic Molecular Dynamics, Science China Marterials, 67, 1253 (2024)(https://doi.org/10.1007/s40843-023-2838-5). Lei Wang, Xiaofeng Liu, Lingyun Wan, Yunzhi Gao, Xiaoning Wang, Jie Liu, Shijing Tan, Qing Guo, Wenhui Zhao, Wei Hu*, Qunxiang Li*, and Jinlong Yang, Excitonic Effects of the Excited-State Photocatalytic Reaction at the Molecule/Metal Oxide Interface, The Journal of Physical Chemistry Letters, 15, 2096 (2024) (https://doi.org/10.1021/acs.jpclett.3c03075). Runnan Guana#, Jing Huang#, Jinpeng Xin, Muqing Chen, Pingwu Du, Qunxiang Li*, Yuan-Zhi Tan*, Shangfeng Yang*, and Suyuan Xie, A stabilization rule for metal carbido cluster bearing u3-carbido single-atom-ligand encapsulated in carbon cage, Nature Communications, 15: 150 (2024) (https://doi.org/10.1038/s41467-023-44567-3). Yujie Hu, Shanshan Liu, Jing Huang, Xingxing Li*, and Qunxiang Li*, Gate Tunable Spin Seebeck Effect and Pure Spin Current Generation in Molecular Junctions Based on Bipolar Magnetic Molecules, Nano Lett., 23, 7890-7896 (2023) (http://doi.org/10.1021/acs.nanolett.3c01702). Zhengya Wang#, Ruoting Yin#, Jie Meng#, Jianing Wang, Yifan Liang, Chuanxu Ma*, Shijing Tan, Qunxiang Li*, Jinlong Yang, and Bing Wang*, Self-Limited Embedding Alternating 585-Ringed Divacancies and Metal Atoms into Graphene Nanoribbons, J. Am. Chem. Soc., 145, 8445-8454 (2023) (https://doi.org/10.1021/jacs.3c00111). Wenjun Zhang#, Shanshan Liu#, Yue Yang, Haifeng Qi, Shibo Xi, Yanping Wei, Jie Ding, Zhu-Jun Wang, Qunxiang Li*, Bin Liu*, and Zupeng Chen*, Exclusive Co-N4 Sites Confined in Two-dimensional Metal-Organic Layers Enabling Highly Selective CO2 Electroreduction at Industrial Level Current, Angew. Chem. Inter. Ed. e202219241 (2023) (https:// doi.org/10.1002/anie.202219241). Mingchun Guo, Qiangqiang Meng, Wenyao Chen, Zheng Meng, Ming-Liang Gao, Qunxiang Li, Xuezhi Duan, and Hai-Long Jiang*, Dual Microenvironment Modulation of Pd Nanoparticles in Covalent Organic Frameworks for Semihydrogenation of Alkynes, Angew. Chem. Inter. Ed. e202305212 (2023) (https://doi.org/10.1002/anie.202305212). Li Sheng, Jiajun Wang*, Wenhua Zhang, Qunxiang Li*, and Jinlong Yang, Data-Driven Discovery of a Covalent Organic Framework Heterojunction as Efficient Photocatalysts for Overall Solar Water Splitting，J. Phys. Chem. Lett., 14, 9207-9214 (2023) (https://doi.org/10.1021/acs.jpclett.3c02409). Xiaomin Fu, Chao Jia, Li Sheng, Qunxiang Li*, Jinlong Yang, and Xingxing Li*, Bipolar Rashba Semiconductors: A Class of Nonmagnetic Materials for Electrical Spin Manipulation, J. Phys. Chem. Lett. 14, 11292-11297 (2023) (https://doi.org/10.1021/acs.jpclett.3c02917). Chao Jia, Xingxing Li*, Qunxiang Li*, and Jinlong Yang, Hydrogen anion as a strong magnetic mediator for obtaining high-temperature ferromagnetic semiconductors: The case of hydride double perovskites, Physical Review B 107, L140404 (2023) (https://doi.org/10.1103/PhysRevB.107.L140404). Bo Fu#, Yanru Chen#, Weiwei Chen, Wei Zhu, Ping Cui, Qunxiang Li*, Zhenyu Zhang*, and Qinwei Shi, Disorder effects on the quasiparticle and transport properties of two-dimensional Dirac fermionic systems, Physical Review B 108, 064207 (2023) (https://doi.org/10.1103/PhysRevB.108.064207). Weiyi Wang, Qunxiang Li*, and Jinlong Yang*, High thermoelectric figure of merit in rhombic porous carbon nitride nanoribbons, Journal of the Chinese Chemical Society, 70:547-553 (2023)(https://doi.org/10.1002/jccs.202200359). Shengqian Ma#, Jiaxin Jiang#, Lanlan Zou, Jiaqi Lin, Ning Lu, Zhiwen Zhuo*, Xiaojun Wu, and Qunxiang Li*, Two-dimensional superhard silicon nitrides with widely tunable bandgap, high carrier mobilities and hole-doping-induced robust magnetism, Nanoscale, 15, 14912-14922 (2023) (https://doi.org/10.1039/D3NR01466E). Weiyi Wang, Jie Meng, Yujie Hu, Jiajun Wang*, Qunxiang Li*, and Jinlong Yang, Thgraphene: a novel two-dimensional carbon allotrope as potential multifunctional material for overall water splitting and potassium-ion batteries, Journal of Materials Chemistry A 10, 9848–9857 (2022)(https://doi.org/10.1039/D2TA00547F). Jie Meng, Jiajun Wang*, Jianing Wang, Qunxiang Li*, and Jinlong Yang, C7N6/Sc2CCl2 Weak van der Waals Heterostructure: A Promising Visible-Light-Driven Z-Scheme Water Splitting Photocatalyst with Interface Ultrafast Carrier Recombination, The Journal of Physical Chemistry Letters, 13, 1473-1479 (2022) (https://doi.org/10.1021/acs.jpclett.1c04194). Jie Meng, Jiajun Wang*, Jianing Wang, Qunxiang Li*, and Jinlong Yang, β-SnS/GaSe heterostructure: a promising solar-driven photocatalyst with low carrier recombination for overall water splitting, Journal of Materials Chemistry A 10, 3443-53 (2022)(https://doi.org/10.1039/d1ta10074b). Xu Guo, Haimen Mu, Tianyi Hu, Qunxiang Li*, and Zhengfei Wang*, Bipolar Semiconductor in Two-Dimensional Covalent Organic Frameworks, Physical Review B 105, 155415 (2022)(https://doi.org/10.1103/PhysRevB.105.155415). Lili Xu, Jie Meng, Jiajun Wang*, Lu Wang, and Qunxiang Li*, Hybrid density functional study on band structure engineering of ZnS (110) Surface by anion-cation codoping for overall water splitting, New Journal of Chemistry 46, 8079 (2022)(https://doi.org/10.1039/D2NJ00905F). Jing Huang, Ying Zhu, Rong Xie, Yujie Hu, Shujuan Li, Shulai Lei*, and Qunxiang Li*, Tuning the spin caloritronic transport properties of InSe monolayer via transiton metal doping, New Journal of Chemistry 46, 15373 (2022) (htts://doi.org/10.1039/d2nj02635j). Ruoting Yin#, Jianing Wang#, Zhen lin Qiu, Jie Meng, Huimin Xu, Zhengya Wang, Yifan Liang, Xinjing Zhao, Chuanxu Ma*, Yuanzhi Tan*, Qunxiang Li and Bing Wang*, Step-Assisted On-Surface Synthesis of Graphene Nanoribbons Embedded with Periodic Divacancies, Journal of the American Chemical Society, 144, 14798−14808 (2022) (https://doi.org/10.1021/jacs.2c05570). Yujie Hu, Xingxing Li*, Qunxiang Li, and Jinlong Yang, Bipolar Magnetic Molecules for Spin-Polarized Electric Current in Molecular Junctions, Angewandte Chemie International Edition, 6, e202205036 (2022)(https://doi.org/10.1002/anie.202205036). Mianle Xu, Jie Wei, Wei Chen, Zhen Wei, Qunxiang Li, Jun Cai, and Yanxia Chen*, Effect of Hydrogen Pressure on the Intrinsic Kinetics of Hydrogen Evolution Reaction at Pt(111) Electrode, Journal of The Electrochemical Society, 169 036505 (2022)(https://doi.org/10.1149/1945-7111/ac5796). Ke Xu, Guolin Yi, Weiyi Wang, Jiajun Wang*, Cong Wang, and Qunxiang Li*, Theoretical insights into the diverse and tunable charge transport behavior of stilbene-based single-molecule junctions, Chemical Physics, 556, 111478 (2022) (https://doi.org/10.1016/j.chemphys.2022.111478). Bo Yang, Hongbo, Li, Zhurong Zhang, Ke Xiao, Mengting Yang, Fengzhen Zhang, Miaomian Wang, Xu Guo, Qunxiang Li, Weng Fu, Rui Si, Lianzhou Wang, and Huihuang Chen*, Nickel Dual-Atom Catalysts for the Selective Electrocatalytic Debromination of Tribromoacetic Acid as a Green Chemistry Process, Chemical Engineering Journal, 427, 131719 (2022) (https://doi.org/10.1016/j.cej.2021.131719). Runnan Guan#, Zuochang Chen#, Jing Huang#, Jinpeng Xin, Siwei Ying, Muqing Chen, Qianyan Zhang, Qunxiang Li, Suyuan Xie*, and Shangfeng Yang*, Self-driven carbon atom implantation into fullerene embedding metal-carbon cluster, Proceedings of the National Academy of Sciences (PNAS), 119, e2202563119 (2022) ( https://doi.org/10.1073/pnas.2202563119). Linwei Chen#, Xu Guo#, Qiangqiang Yan, Lele Zhang, Qunxiang Li*, and Haiwei Liang*, Structurally Ordered Intermetallic Ir3V Nanoparticle Electrocatalysts for Alkaline Hydrogen Evolution Reaction, Nano Energy, 81, 105636 (2021) (https://doi.org/10.1016/j.nanoen.2020.105636). Jiajun Wang*, Mengyao Shi, Guolin Yi, Jie Meng, and Qunxiang Li*, Computational identiﬁcation of B substitutional doped C9N4 monolayer for electrocatalytic N2 reduction, Molecular Cata. 511, 11726 (2021) (DOI: https://doi.org/10.1016/j.mcat.2021.111726). Yujie Hu, Jing Huang*, Jianing Wang, and Qunxiang Li*, Huge tunneling magnetoresistance in magnetic tunnel junction with Heusler alloy Co2MnSi electrodes, Chin. J. Chem. Phys. 34, 273 (2021)(https://doi.org/10.1063/1674-0068/cjcp2009170). Su You, Li Zhang, Yongqiang Yu, Wanqun Zhang, Huanran Li, Jie Meng, Qunxiang Li, and Qing Yang*, Nanoscale AgInTe2/Si Truncated Quasitetrahedrons for Heterostructured Photodetectors,ACS Appl. Nano Mater. 4, 5785-5795 (2021) (https://doi.org/ 10.1021/acsanm.1c00598). Hongrui Wang, Yongqiang Yu, Su You, Jie Meng, Mairman Muska, Qunxiang Li, and Qing Yang*, Low-Temperature Growth of High-Quality Ag2HgS2 Crystals for Setup of Weak-Light UV-Visible-NIR Photodetectors, Adv. Opt. Mater., 9, 2002080 (2021) (http://doi.org/10.1002/adom.202002080).