张国旭科研成果

Personal Information Research Interests Group Members Publications Teaching Open Positions News and Events GX's Corner ... Open Positions News and Events GX's Corner 新建主栏目 基本信息 Personal Information 名称 张国旭 (Guo-Xu Zhang) 哈尔滨工业大学化工与化学学院，副教授 Associate Professor Email: zhanggx@hit.edu.cn Post Address: Room No.: D612, SCCE bldg. P.O. Box 1252, 13 Fayuan Street, Nangang District School of Chemistry and Chemical Engineering (SCCE) Harbin Institute of Technology (HIT) Harbin 150001, P.R. China 工作经历 Work Experience 名称 时间 工作经历 2020年3月-至今 (present position) 哈尔滨工业大学化工与化学学院，副教授 Associate Professor, School of Chemistry and Chemical Engineering, Harbin Institute of Technology 2016年3月-2020年3月 哈尔滨工业大学化工与化学学院，讲师 Assistant Professor, School of Chemistry and Chemical Engineering, Harbin Institute of Technology 2018年4月-2019年4月 芬兰阿尔托大学理学院应用物理系，访问学者 Visiting Professor, Department of Applied Physics, School of Science, Aalto University, Finland 2015年3月-2016年3月 哈尔滨工业大学基础与交叉科学研究院，讲师 Assistant Professor, Harbin Institute of Technology 2014年2月-2015年1月 德国马克斯·普朗克研究学会柏林弗里茨·哈伯研究所，博士后研究员 Postdoctoral fellow at the Fritz-Haber-Institut der MPG 教育经历 Education 名称 2009 - 2014, 德国马普学会弗里茨哈伯研究所, 理论物理博士 Ph.D. in Physics, Fritz Haber Institute of the Max Planck Society, Berlin, Germany 2005 - 2008, 黑龙江大学, 化学化工与材料学院, 物理化学硕士 MSc. in Physical Chemistry, Heilongjiang University, Harbin, China 2001 - 2005, 黑龙江大学, 化学化工与材料学院, 应用化学学士 BSc. in Applied Chemistry, Heilongjiang University, Harbin, China 研究领域 Research Areas 名称 主要研究方向：凝聚态理论与计算材料科学 密度泛函理论 分子及固体测试集 有机/无机表界面 机器学习辅助电子结构计算 My research interests focus on condensed-matter theory and computational materials science. In particular, I am interested in understanding fundamental properties of various energy materials including hybrid organic/inorganic semiconductor interfaces, perovskite solar cells, rechargeable batteries, and more. I mainly employ density-functional theory (DFT) and beyond-DFT (time-dependent DFT) methodology to compute ground-state and excited-state electronic properties of target materials. I am also interested in developments of DFT methods. Special interest lies in understanding the role of ubiquitous dispersion interaction (which is lacking in conventional DFT) in the structural and electronic properties of complex systems (1) Benchmarking density functional approximations (DFAs) and going beyond (2) Hybrid organic/inorganic interfaces (3) Rechargeable batteries (4) Machine learning Google Scholar: https://scholar.google.com/citations?user=mj629g0AAAAJ&hl=en ORCID: https://orcid.org/0000-0003-1558-614X ResearcherID: http://www.researcherid.com/rid/N-4325-2018 ABA-3466-2021 Science Highlights 合作 Collaborations 名称 FHI-aims code: All-electron electronic structure theory with numeric atom-centered orbitals. https://fhi-aims.org/ 友情链接 Useful Utilities 链接名称 美国物理会 (APS) 链接地址 http://www.aps.org/publications/journals/index.cfm 简单介绍 链接名称 Theory Department of Fritz-Haber-Institut der MPG 链接地址 http://th.fhi-berlin.mpg.de/site/ 简单介绍 链接名称 Psi-k network 链接地址 http://psi-k.net/ 简单介绍 链接名称 DeltaCodesDFT 链接地址 http://molmod.ugent.be/DeltaCodesDFT 简单介绍 讲授课程 名称 《化学专业英语》，授课对象：大三本科生 《第一性原理方法及应用》，授课对象：高年级本科生及研究生 《量子化学》，授课对象：硕士留学生，及高年级本科生、研究生 《化工过程合成与分析》，授课对象：大三本科生 List of Publications 名称 Selected publications (H-index=13, the up-to-date list is here) 1. Guo-Xu Zhang (2021). Machine Learning in X-ray Imaging and Microscopy Applications, pp 205-221. In: Wang, J. (eds) Advanced X-ray Imaging of Electrochemical Energy Materials and Devices. Springer, Singapore. https://doi.org/10.1007/978-981-16-5328-5 2. Guo-Xu Zhang, Anthony M. Reilly, Alexandre Tkatchenko, and Matthias Scheffler, Performance of various density-functional approximations for cohesive properties of 64 bulk solids, New J. Phys. 20, 063020 (2018). https://doi.org/10.1088/1367-2630/aac7f0 3. Kurt Lejaeghere(*), Gustav Bihlmayer,; Guo-Xu Zhang, et al., Reproducibility in density functional theory calculations of solids, Science 351, aad3000 (2016). http://science.sciencemag.org/content/351/6280/aad3000 4. Guo-Xu Zhang, Alexandre Tkatchenko (*), Joachim Paier, Heiko Appel, and Matthias Scheffler, van der Waals Interactions in Ionic and Semiconductor Solids，Phys. Rev. Lett. 107, 245501 (2011). https://doi.org/10.1103/PhysRevLett.107.245501 5. Guo-Xu Zhang, Ying Xie, Hai-TaoYu(*), and Hong-Gang Fu, First-Principles Calculations of the Stability and Electronic Properties of the PbTiO3 (110) Polar Surface, J. Comput. Chem. 30, 1785 ( 2009). http://onlinelibrary.wiley.com/doi/10.1002/jcc.21180/full 2023 Jingrui Li, Fang Pan, Guo-Xu Zhang, Zenghui Liu, Hua Dong, Dawei Wang, Zhuangde Jiang, Wei Ren, Zuo-Guang Ye, Milica Todorovi？, Patrick Rinke, Submitted, https://doi.org/10.48550/arXiv.2303.08426 B. Sun, W. Zheng, et al, Synergistically tailoring the electronic structure and ion diffusion of atomically thin Co(OH)2 nanosheets enable fast pseudocapacitive sodium ion storage, Adv. Funct. Mater. 33, 2211711 (2023). https://doi.org/10.1002/adfm.202211711 2022 J. Laakso, M. Todorovic, J. Li, G.-X. Zhang, and P. Rinke, Compositional engineering of perovskites with machine learning, Phys. Rev. Materials, 6, 113801 (2022). https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.6.113801 G.-X. Zhang, Y. Song, W. Zhao, H. An and J. Wang, Machine learning-facilitated multiscale imaging for energy materials, Cell Reports Phys. Sci. 3, 101008 (2022). https://doi.org/10.1016/j.xcrp.2022.101008 F. Zhang, J. Zhang, H. Nan, D. Fang, G.-X. Zhang, Y. Zhang, L. Liu and D. Wang, Magnetic phase transition of monolayer chromium trihalides investigated with machine learning: Toward a universal magnetic Hamiltonian, J. Phys.: Condens. Matter 34, 395901 (2022). https://iopscience.iop.org/article/10.1088/1361-648X/ac8037 J. Zhang, F. Zhang, D. Wei, L. Liu, X. Liu, D. Fang, G.-X. Zhang, X. Chen, and D. Wang, Structural phase transition of monochalcogenides investigated with machine learning, Phys. Rev. B 105, 094116 (2022). https://journals.aps.org/prb/abstract/10.1103/PhysRevB.105.094116 Y. Yuan, D. Zhang, G.X. Zhang, P. Zhang, F. Zhang, C. Yang and Y. Gan, Voltage Dependence of Nanopattern Morphology in Electropolished Aluminum: A Theoretical Study, J. Electrochem. Soc. 169, 063509 (2022). Hongqi Chu, Panpan Feng, Bowen Jin, Gan Ye, Shuangshuang Cui, Ming Zheng, Guo-Xu Zhang, Min Yang, In-situ release of phosphorus combined with rapid surface reconstruction for Co–Ni bimetallic phosphides boosting efficient overall water splitting, Chem. Eng. J. 433, 133523 (2022). Sha Yang, Shuang Li, Guo-Xu Zhang, Sergey Filimonov, Christopher Butch, Ji-Chang Ren, Wei Liu, Surface Strain Induced Collective Switching of Ensembles of Molecules on Metal Surfaces, J. Phys. Chem. Lett. 11 (6), 2277-2283 (2020). https://doi.org/10.1021/acs.jpclett.0c00162 L. Ge, D. Wang, P. Yang(*), H. Xu, L. Xiao, G. X. Zhang(*), X. Lu, Z. Duan, F. Meng, J. Zhang and M. An, Graphite N-C-P dominated three-dimensional nitrogen and phosphorus co-doped holey graphene foams as high-efficiency electrocatalysts for Zn-air battery, Nanoscale, 11(36), 17010-17017(2019) DOI: 10.1039/C9NR04696H. https://pubs.rsc.org/en/content/articlelanding/2019/nr/c9nr04696h#!divAbstract Chun-Sheng Xu, Hai-Tao Yu, Chen-Feng Guo, Ying Xie, Ning Ren, Ting-Feng Yi, Guo-Xu Zhang, Surface modification of Li1.2Mn0.54Ni0.13Co0.13O2 via an ionic conductive LiV20193O8 as a cathode material for Li-ion batteries, Ionics (2019). https://link.springer.com/article/10.1007/s11581-019-03033-1 Chen-Xu Zhao, Guo-Xu Zhang, Wang Gao, and Qing Jiang, Single metal atom regulated flexibly by 2D InSe substrate for CO2 reduction electrocatalyst, J. Mater. Chem. A 7 (14), 8210-8217 (2019). https://pubs.rsc.org/en/content/articlelanding/2019/ta/c9ta00627c#!divAbstract Yi-Fan Bu, Ming Zhao, Guo-Xu Zhang, Xinge Zhang, Wang Gao, Qing Jiang, Electroreduction of CO2 on Cu Clusters: The Effects of Size, Symmetry, and Temperature, ChemElectroChem 6 (6), 1831-1837 (2019). https://doi.org/10.1002/celc.201801830 Guo-Xu Zhang, Hai-TaoYu(*), and Ying Xie, First-principles Study on the Electronic and Bonding Properties of PbTiO3 (110) Polar Terminations, Chem. Res. Chin. Univ. 31, 825 (2015). http://link.springer.com/article/10.1007/s40242-015-5074-6 Hong Chen, Ying Xie, Guo-Xu Zhang, Hai-Tao Yu(*), A First-Principles Investigation of the Stabilities and Electronic Properties of SrZrO3 (110) (1×1) Polar Terminations, J. Phys.: Condens. Matter 26, 395002 (2014). http://dx.doi.org/10.1088/0953-8984/26/39/395002 Wei Liu, Victor G. Ruiz, Guo-Xu Zhang, Biswajit Santra, Xinguo Ren, Matthias Scheffler, and Alexandre Tkatchenko(*), Structure and Energetics of Benzene Adsorbed on Transition-metal Surfaces: Density-functional Theory with van der Waals Interactions Including Collective Substrate Response, New J. Phys. 15, 053046 (2013). (IF=3.67) http://dx.doi.org/10.1088/1367-2630/15/5/053046 Bohdan Schatschneider, Jian-Jie Liang, Anthony M. Reilly, Noa Marom, Guo-Xu Zhang, Alexandre Tkatchenko(*), Electrodynamic Response and Stability of Molecular Crystals, Phys. Rev. B 87, 060104(R) ( 2013). https://doi.org/10.1103/PhysRevB.87.060104 Ying Xie, Hai-Tao Yu, Guo-Xu Zhang, and Hong-Gang Fu(*), Lattice Dynamics Investigation on Different Transition Behaviors of Cubic BaTiO3 and SrTiO3 by First-Principles Calculations, J. Phys.: Condens. Matter 20, 215215 (2008). http://dx.doi.org/10.1088/0953-8984/20/21/215215 Ying Xie, Hai-Tao Yu, Guo-Xu Zhang, Hong-Gang Fu(*), and Jia-Zhong Sun, First-Principles Investigation of Stability and Structural Properties of the BaTiO3 (110) Polar Surface, J. Phys. Chem. C 111, 6343 (2007). http://pubs.acs.org/doi/abs/10.1021/jp0658997 Ying Xie, Hong-Gang Fu(*), Hai-Tao Yu, Guo-Xu Zhang, and Jia-Zhong Sun, A First-Principles Investigation into the Ferroelectric and Antiferrodistortive Instabilities of Cubic SrTiO3, J. Phys.: Condens. Matter 19, 506213 (2007). http://dx.doi.org/10.1088/0953-8984/19/50/506213 招生信息 名称 M.S. students 1 per year 硕士研究生1名，新能源材料领域　 １、凝聚态理论与计算材料科学 ２、数据科学（机器学习） Ph.D. students TBA Fall 2017 名称 Oct. 20th - 23rd GX is going to attend "Symposium on Frontiers of Physics and Materials Science" conference organized by Southwest Jiaotong University. Oct. 18th GX is going to visit Advanced Materials Modelling group at njust. Spring 2017 新闻标题 5th May GX visited IMR-CAS 被邀参加材料计算模拟沙龙第54期 发布时间 http://www.imr.cas.cn/zt/qnzgjlb/tzgg-qzjlb/201705/t20170502_4782034.html 新闻标题 1st Aug GX visited CIC energigune 发布时间 Discuss the research project in collaboration with CIC energigune Fall 2016 名称 26th September 欢迎中科学院金属所催化材料研究部李波研究员访问我校，并做学术报告！报告题目：表面官能团调控纳米碳材料催化剂催化性能的理论研究。 Links 链接名称 researchgate 链接地址 https://www.researchgate.net/profile/Guo-Xu_Zhang 简单介绍 链接名称 VESTA 链接地址 http://jp-minerals.org/vesta/en/ 简单介绍 链接名称 jupyter 链接地址 https://jupyter.org/ 简单介绍 链接名称 美国物理会 (APS) 链接地址 http://www.aps.org/publications/journals/index.cfm 简单介绍 链接名称 Theory Department of Fritz-Haber-Institut der MPG 链接地址 http://th.fhi-berlin.mpg.de/site/ 简单介绍 链接名称 Psi-k network 链接地址 http://psi-k.net/ 简单介绍 链接名称 DeltaCodesDFT 链接地址 http://molmod.ugent.be/DeltaCodesDFT 简单介绍 链接名称 scikit-learn. 链接地址 http://scikit-learn.org/stable/index.html 简单介绍 链接名称 WiMLDS 链接地址 http://wimlds.org/ 简单介绍 链接名称 dscribe code 链接地址 https://singroup.github.io/dscribe/ 简单介绍 链接名称 writing papers using latex 链接地址 https://www.overleaf.com/ 简单介绍 链接名称 vasp wiki 链接地址 https://www.vasp.at/wiki/index.php/Main_page 简单介绍 链接名称 FHI-aims 链接地址 https://aimsclub.fhi-berlin.mpg.de/ 简单介绍 链接名称 Futurelearn 链接地址 https://www.futurelearn.com/ 简单介绍 链接名称 scilab 链接地址 https://www.scilab.org/ 简单介绍 链接名称 GitHub/GitLab 链接地址 https://github.com/helen14195 简单介绍 链接名称 feynmanlectures 链接地址 https://www.feynmanlectures.caltech.edu 简单介绍 团队成员 名称 Master students: 2022 Zhenyu Miao 2021 Lin Yang Ya Gao Alumni 名称 2022 Yingnan Wang Master degree, Universtiy of Stuttgart, https://www.uni-stuttgart.de/en/ 2019 Lianmin Zhao Master degree, Xiamen University Group Photos 名称