西安电子科技大学先进材料与纳米科技学院导师教师师资介绍简介-唐前林

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Profile
Dr. Qian-Lin Tang (Hefei)
Employment:MSc Supervisor
Speciality:PhysicalChemistry
Affiliation:Department of Applied Chemistry, School of Advanced Materials and NanotechnologyDepartment of Applied Chemistry, School of Advanced Materials and NanotechnologyDepartment of Applied Chemistry, School of Advanced Materials and NanotechnologyDepartment of Applied Chemistry, School of Advanced Materials and NanotechnologyDDDDepartment of Applied Chemistry, School of Advanced Materials and NanotechnologyDepartment of Applied Chemistry, School of Advanced Materials and NanotechnologyDDDepartment of Applied Chemistry, School of Advanced Materials and NanotechnologyDepartment of Applied Chemistry, School of Advanced Materials and NanotechnologyDepartment of Applied Chemistry, School of Advanced Materials and Nanotechnology

Contacts
Office:Room III-222, MainBuilding, North Campus
Address: P.O. Box 275, Xidian Univeristy, Xi\\\'an 710071,China
E-mail: qltang@xidian.edu.cn

Curriculum Vitae

唐前林副教授，男，博士，1975年2月生，四川广汉人。1996-2003年就读于东北师范大学化学学院本科和硕士研究生（理论物理化学与材料方向）；2003-2007年就读于南京大学化学化工学院，获理学博士学位（理论物理化学与材料方向）。随后，在复旦大学化学系(2007-2009年)从事博士后研究（理论物理化学与材料方向）。2009年起任西安电子科技大学副教授、研究生导师，并于2019-2020年在国家留学基金委资助下赴美国科罗拉多大学博尔德分校(University of Colorado at Boulder)化学与化学生物系Rex T. Skodje教授课题组从事材料表面反应动力学合作研究。主持有国家自然科学基金（青年），国家重点实验室开放课题等项目。研究兴趣稳定，聚焦于发展基于化学精度的现代量子材料化学计算新方法和基于第一性原理描述固体材料表面上的各种物理与化学微行为。近年来，在国际刊物J. Chem. Phys.，J. Phys. Chem.，J. Catal.等上发表多篇高质量科研论文，并担任Phys. Rev. Lett.和J. Am. Chem. Soc.等JCR一区期刊的审稿人。同时，也是国家自然科学基金委化学学部面上项目网评专家。
Professional Preparation:
2007.9-2009.7Department of Chemistry, Fudan University, PostDoc (TheoreticalChemistry)
2003.9-2007.6School of Chemistry & Chemical Engineering, Nanjing University, PhD(TheoreticalChemistry)
2000.9-2003.7School of Chemistry, Northeast Normal University, MSc(TheoreticalChemistry)
1996.9-2000.7School of Chemistry, Northeast Normal University, BSc(Chemistry)

Undergraduate and Graduate Teaching:
Computer Application in Chemistry (2010-present for undergraduate students)
Reading of Chemical Literature (2009-present for graduate students)
Numerical Calculations in Chemistry (2012-present for graduate students)

Research Interests:
Theoretical Surface Science & Heterogeneous Catalysis
First-principles Reaction Dynamics
Electronic Structure Calculations
http://pubs.acs.org/doi/abs/10.1021/jp407970aComputational Methods based on Chemical Precision

MEMBERS
My groupfocuses primarily on the catalytic processeson solid surfaces.The young, but active and fruitful group is growing rapidly.There are a few research interests available for graduate students with nice chemicalor physical backgrounds. For detailed information, please not hesitate to contactour leader via qltang@xidian.edu.cn.
PresentGraduate Students
Bin, Zhang (2012); Luo, Qing-Hong (2011);Zhang, Sheng'En.

RESEARCH
Hardware Computational Resources
DawningIntel Xeon dual quad-core high performance workstations (Fig. 1)
LenovoIntel Xeon dual hexa-corehigh performance workstations (Fig. 2)
DawningIntel Xeon dual hexa-corehigh performance workstations (Fig. 1)
Pentium (R) Dual-Core high performance PCs
Fig. 1. Dawning I450 (E5504 Xeon/6GB/500GB SATA) Fig. 2. LenovoT350 G7 (X5650 Xeon/12GB/146GBSAS)
Software Computational Resources
VASP

Thecommercialsoftwaresubscribed in our group (see http://cms.mpi.univie.ac.at/vasp/) is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing. These techniques avoid all problems occurring in the original Car-Parrinello method which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW). Both techniques allow a considerable reduction of the necessary number of plane-waves per atom for transition me[ant]tals and first row elements. Forces and stress can be easily calculated with VASP and used to relax atoms into their instantaneous groundstate.
SIESTA

SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA's efficiency stems from the use of strictly localized basis sets and from the implementation of linear-scaling algorithms which can be applied to suitable systems. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave and all-electron methods.
The possibility of treating large systems with some first-principles electronic-structure methods has opened up new opportunities in many disciplines. The SIESTA program is distributed freely to academics and has become quite popular, being increasingly used by researchers in geosciences, biology, and engineering (apart from those in its natural habitat of materials physics and chemistry). Currently there are several thousand users all over the world, and the paper describing the method (J. Phys. Cond. Matt. 14, 2745 (2002)) has had nearly 3000 citations.
Intel Fortran 90 & Intel C/C++
Present Research Topics
Theoretical Surface Science & Heterogeneous Catalysis
First-principles Reaction Dynamics
Electronic Structure Calculations
Computational Methods Based on Chemical Precision
Respectable Journals Revelant to Our Interest
Catal. Lett.: http://link.springer.com/journal/10562
ACS: http://pubs.acs.org/
Surf. Sci.: http://www.sciencedirect.com/science/journal/**
AIP: http://scitation.aip.org/
Web of Science: http://apps.webofknowledge.com/UA_GeneralSearch_input.do?product=UA&search_mode=GeneralSearch&SID=X2p6CVp3chv1hWXSr5v&preferencesSaved=
Elsevier: http://www.sciencedirect.com/
Appl. Surf. Sci.: http://www.sciencedirect.com/science/journal/**
Nature: http://www.nature.com/index.html
Wiley: http://onlinelibrary.wiley.com/
Angew. Chem. Int. Ed.: http://onlinelibrary.wiley.com/journal/10.1002/%28ISSN%291521-3773
Science: http://www.sciencemag.org/journals
APS:http://journals.aps.org/about
Springer: http://link.springer.com/
RSC: http://pubs.rsc.org/en/Journals
IOP: http://iop.calis.edu.cn/

学术论文
我组属于理论化学、原子分子物理和计算材料方向课题组，科研成果均以论文形式体现。近年来，已在国外发表多篇高质量SCI检索源科研论文，代表性成果在《The Journal of Physical Chemistry C》、《The Journal of Chemical Physics》、《Journal of Catalysis》等重要期刊上发表。
欢迎鉴阅：
*表示通信联系人
[15] Tian-Tian Zhang, Qian-Lin Tang^*, Meng-Yuan Yao, Cong Chen, Xiao-Xuan Duan, Qi Wang, Xian Zhang, Mao-Lin Zhang, Wen Hu, "Quantum Chemical DFT Study of Molecular adsorption of H₂S on clean and chemically modified Au(110) surfaces", Appl. Surf. Sci., 2020, https://doi.org/10.1016/j.apsusc.2020.148595 (JCR-I区；影响因子= 6.182).
[14] Fan, Xu; Tang, Qian-Lin^*; Zhang, Xian; Zhang, Tian-Tian; Wang, Qi, Duan, Xiao-Xuan; Zhang, Mao-Lin; Yao, Meng-Yuan,"Comprehensive theoretical analysis of the influence of surface alloying by zinc on the catalytic performance of Cu(110) for the production of methanol from CO₂ selective hydrogenation: Part 1 - Thermochemical aspects", Appl. Surf. Sci., 2019, 469, 841-853 (JCR-I区；影响因子= 4.439).
[13] Tang, Qian-Lin^*; Zhang, Tian-Tian;Zhang, Xian; Fan, Xu; Wang, Qi; Yao, Meng-Yuan, "Interaction of Hydrogen Sulfide with Solid Surfaces: A Theoretical Aspect", Surf. Sci. Rep., 2018, in review (JCR-I区；影响因子= 17.800).
[12] Tang, Qian-Lin^*; Duan, Xiao-Xuan;Zhang Tian-Tian;Fan, Xu; Zhang Xian, "Comparative Theoretical Study of the Chemistry of Hydrogen Sulfide on Cu(100) and Au(100): Implications for Sulfur Tolerance of Water-Gas Shift Nanocatalysts", J. Phys. Chem. C, 2016, 120(44), 25351–25360 (JCR-I区；影响因子= 4.484).
[11] Tang, Qian-Lin^*; Duan, Xiao-Xuan; Liu, Bei; Wei, An-Qing; Liu, Sheng-Long; Wang, Qi; Liang, Yan-Ping; Ma, Xiao-Hua, "A density functional study on properties of a Cu₃Zn material and CO adsorption onto its surfaces", Appl. Surf. Sci., 2016, 363, 128-139 (JCR-I区；影响因子= 4.439).
[10] Tang, Qian-Lin^*; Zou, Wen-Tian; Huang, Run-Kun; Wang, Qi; Duan, Xiao-Xuan, "Effect of the components’ interface on the synthesis of methanol over Cu/ZnO from CO₂/H₂: A microkinetic analysis based on DFT+U calculations", Phys. Chem. Chem. Phys., 2015, 17(11), 7317-7333 (JCR-I区；影响因子= 3.906).
[9] Tang, Qian-Lin^*; Luo, Qing-Hong, "Adsorption of CO₂ at ZnO: A Surface Structure Effect from DFT+U Calculations", J. Phys. Chem. C, 2013, 117, 22954-22966 (JCR-I区；影响因子= 4.484).
[8] Tang, Qian-Lin^*, "H₂S Splitting on Cu(110): Insight from Combined Periodic Density Functional Theory Calculations and Microkinetic Simulation", Int. J. Quantum Chem., 2013,113, 1992-2001 (JCR-III区；影响因子= 2.568).
[7] Tang, Qian-Lin^*; Zhang, Si-Rui; Liang, Yan-Ping, "Influence of Step Defects on the H2S Splitting on Copper Surfaces from First-Principles Microkinetic Modeling", J. Phys. Chem. C, 2012, 116, 20321-20331 (JCR-I区；影响因子= 4.484).
[6] Tang, Qian-Lin; Liu, Zhi-Pan^*, "Identification of the Active Cu Phase in the Water-Gas Shift Reaction over Cu/ZrO2 from First Principles", J. Phys. Chem. C, 2010, 114, 8423-8430 (JCR-I区；影响因子= 4.484).
[5] Tang, Qian-Lin; Hong, Qi-Jun; Liu, Zhi-Pan^*, "CO2 Fixation into Methanol at Cu/ZrO2 Interface from First Principles Kinetic Monte Carlo", J. Catal., 2009, 263, 114-122 (JCR-I区；影响因子= 6.759).
[4] Tang, Qian-Lin; Chen, Zhao-Xu^*; He, Xiang, "A Theoretical Study of the Water Gas Shift Reaction Mechanism on Cu(111) Model System", Surf. Sci., 2009, 603, 2138-144 (JCR-III区；影响因子= 1.997).
[3] Tang, Qian-Lin; Chen, Zhao-Xu^*, "Influence of Aggregation, Defects, and Contaminant Oxygen on Water Dissociation at Cu(110) Surface: A Theoretical Study", J. Chem. Phys., 2007, 127, 104707 (JCR-I区；影响因子= 3.333).
[2] Tang, Qian-Lin; Chen, Zhao-Xu^*, "Density Functional Slab Model Studies of Water Adsorption on Flat and Stepped Cu Surfaces", Surf. Sci., 2007, 601, 954-964 (JCR-III区；影响因子= 1.997).
[1] Tang, Qian-Lin; Huang, Zong-Hao.^*; Meng, Su-Ci,"Ab initio and DFT Study of the Charging-discharging Mechanism of Lithium Intercalated Graphite", Acta Chim. Sin., 2003, 61, 1582-1586 (JCR-IV区；影响因子= 2.735).

本科与研究生电子课件

2015研究生教学
2015 本科教学课程：计算机在分子模拟中的应用
第一章绪论（第一讲）
/qltang/files/**_115934.ppt

研究生招生
欢迎对物理化学、分子反应动力学、数学物理方法、原子分子物理、凝聚态物理、纳米材料分子设计、计算材料与物理、功能材料特性模拟、理论化学、计算化学、量子化学、高精度量子化学计算方法、第一性原理与从头算、表面化学、复相催化、工业新型催化剂筛选感兴趣的广大同学报考我的研究生。
注：每年计划招2～3名学术型硕士研究生。