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个人经历 personal experience 工作经历 教育经历 2005年8月-2006年2月，香港中文大学助理研究员2006年3月-2007年2月，加拿大西安大略大学博士后2007年3月-2013年4月，西北工业大学材料学院，副教授2008年7月-2008年9月，牛津大学访问学者，香港中文大学访问学者2011年3月-2012年2月，杜克大学访问学者2013年4月-今，西北工业大学材料学院，教授2016年10月-2022年4月，伦敦玛丽女王大学工程学院，副院长2017年-今，西北工业大学留学归国人员联谊会副会长2022年4月-今，伦敦玛丽女王大学工程学院，院长 1995年-2001年，西北大学，理论物理专业， 本科，硕士 2001年-2005年，香港中文大学，计算物理专业，博士

教育教学

荣誉获奖 Awards Information 政协陕西省第十二届委员会委员西安市碑林区第十九届人民代表大会代表陕西省科技创新领军人才陕西省杰出青年基金获得者教育部新世纪优秀人才中国材料研究学会计算材料分会委员、副秘书长中国材料与试验标准平台材料基因工程领域通则委员会委员，计算技术委员会委员英国材料、矿物与矿业学会会士(Fellow of  Institute of Materials, Minerals and Mining，FIMMM)英国高等教育会士(Fellow of Higher Education Academy)陕西省教学成果奖(2021)，二等，排二西北工业大学教学成果奖(2023)，特等，排一西北工业大学教学成果奖(2021)，一等，排二西北工业大学教学成果奖(2022)，一等，排五陕西省高等学校科学奖，一等, 排一河南省自然科学优秀论文奖，一等，排二材料研究学会优秀青年论文奖，排一

荣誉获奖

科学研究 Scientific Research 课题组主要从事材料热力学稳定结构及其性质、微观反应动力学过程和机理的理论研究，特别是固体材料、气/固体界面、光催化材料等的结构、性质和催化机理的计算模拟和设计。主持国家、省部级基金等研究项目10余项。在 Physical Review Letters、 Nano Letters、Journal of Physical Chemisy Letters、Physical Review B、Journal of American Chemical Society、Journal of Materials Chemistry A 、Journal of Physical Chemistry C 等国际知名期刊上发表论文100余篇。

科学研究

学术成果 Academic Achievements 2024122. Xinqi Zhang, Jiayi Fan, Zichun Cui, Tengfei Cao, Junqin Shi, Feng Zhou, Weimin Liu and Xiaoli Fan*, Structural superlubricity at homogenous interface of penta-graphene, Friction, 20232023121. Junqin Shi*, Lulu Li, Junyi Wang, Tenglong Shi, Yating Zhang, Juan Chen, Tengfei Cao, Shaofeng Xu*, Xiaoli Fan*, Alloy strengthening toward improving mechanical and tribological performances of CuxNi100_x/Ta nano multilayer materials, Tribology International, 2023, 190: 109039, IF= 6.2120. Yuhan Lin, Xiaoli Fan, Lin Tang*, Yusheng Tang*, Junwei Gu, Polysilsesquioxane-PBO Wave-Transparent Composite Paper with Excellent Mechanical Properties and Ultraviolet Aging Resistance, Advanced Fiber Materials, 2023: 1-13. IF= 16.1119. Zhihao Gao, Yuehao Yin, Yuwan Wang, Zichun Cui, Tengfei Cao, Junqin Shi, Xiaoli Fan*, Tunable electrical properties and multiple-phases of ferromagnetic GdS2, GdSe2 and Janus GdSSe monolayers, Physical Chemistry Chemical Physics, 2023，25，22782-22793，IF= 3.3118. Zheng Liu, Xiaoli Fan, Junliang Zhang, Lixin Chen, Yusheng Tang*, Jie Kong, Junwei Gu*， PBO fibers/fluorine-containing liquid crystal compound modified cyanate ester wave-transparent laminated composites with excellent mechanical and flame retardance properties, Journal of Materials Science & Technology, 2023, 152, 16-29. IF= 10.9117. Xian Zhang, Zhifen Luo, Jiayi Fan, Tengfei Cao, Junqin Shi, Xiaoli Fan*, Two-dimensional MN4 materials as effective multifunctional electrocatalysts for the hydrogen-evolution, oxygen-evolution, and oxygen-reduction reactions, Nanoscale, 2023, 15, 11255 - 11267. IF= 6.7116. Junqin Shi, Hang Li, Yang Lu, Lin Sun, Shaofeng Xu*, Xiaoli Fan*, Synergistic lubrication of organic friction modifiers in boundary lubrication regime by molecular dynamics simulations, Applied Surface Science, 2023, 623, 157087. IF= 6.7115. Zhifen Luo, Stephen A. Burrows, Stoyan K. Smoukov*, Xiaoli Fan*, Edo S. Boek*, Extension of the TraPPE Force Field for Battery Electrolyte Solvents, Journal of Physical Chemistry B, 2023, 127(10), 2224-2236. IF= 3.3114. Zheng Liu, Xiaoli Fan, Muyi Han, Hao Li, Junliang Zhang, Lixin Chen, Qiju Zhu*, Junwei Gu*, Branched Fluorine/Adamantane Interfacial Compatibilizer for PBO Fibers/Cyanate Ester Wave-Transparent Laminated Composites, Chinese Journal of Chemistry, 2023, 41(8), 939-950. IF= 5.4113. Zichun Cui, Mohan Yang, Xiaopeng Ruan, Xiaoli Fan*, Feng Zhou, Weimin Liu, High throughput theoretical prediction of the low friction at the interfaces of homo- and heterojunction composed of C3N, Applied Surface Science, 2023,612, 155718. IF=6.707112. Yuwan Wang, Xicheng Zhang, Zhihao Gao, Tengfei Cao, Junqin Shi, Xiaoli Fan*, Ferromagnetic GdX (X = Cl, Br) Monolayers with Large Perpendicular Magnetic Anisotropy and High Curie Temperature, Journal of Physical Chemistry C, 2023, 127(9), 4643-4650. IF= 3.7111. Yuwan Wang, Mohan Yang, Zichun Cui, Hanghang Zeng, Xian Zhang, Junqin Shi, Tengfei Cao, Xiaoli Fan*, Monolayer and bilayer lanthanide compound Gd2C with large magnetic anisotropy energy and high curie temperature, Journal of Materials Science, 2023, 58, 268-280. IF= 4.22110. Peixuan Li, William Yi Wang, Chengxiong Zou, Xingyu Gao, Jun Wang, Xiaoli Fan, Haifeng Song, Jinshan Li, Lattice distortion optimized hybridization and superlubricity of MoS2/MoSe2 heterointerfaces via Moire patterns, Applied Surface Science, 2023, 613, 155760. IF= 6.72022109. Zichun Cui, Mohan Yang, Xiaopeng Ruan, Xiaoli Fan*, Feng Zhou, Weimin Liu, High throughput theoretical prediction of the low friction at the interfaces of homo- and heterojunction composed of C3N, Applied Surface Science, 2022, 155718. 108. Zichun Cui, Mohan Yang, Xiaopeng Ruan, Xiaoli Fan*, Feng Zhou, Weimin Liu, High-throughput calculation of interfacial friction of two-dimensional materials. Acta Physica Sinica, 2022. 107.Xian Zhang, Zhifen Luo, Zibo Zhou, Yuwan Wang, Zichun Cui, Zhihao Gao, Junqin Shi, Tengfei Cao, Xiaoli Fan*, Transition metal atom anchored by defective WSSe monolayer as bifunctional single atom catalyst for ORR and OER, Journal of Electroanalytical Chemistry, 2022,922:116731. 106. Zhihao Gao, Yuwan Wang, Jinwei Gao, Zichun Cui, Xian Zhang, Junqin Shi, Xiaoli Fan*, Bipolar ferromagnetic semiconductor with large magnetic moment: EuGe2 monolayer, Computational Materials Science, 2022, 213, 111611.105.Junqin Shi , Xiaobin Yi , Junyi Wang , Ge Jin , Yang Lu , Hongxing Wu *, Xiaoli Fan *， Carbonaceous soot dispersion characteristic and mechanism in lubricant with effect of dispersants by molecular dynamics simulation and experimental studies，Carbon，2022， 200， 253–263104. Zheng Liu, Xiaoli Fan, Muyi Han, Junliang Zhang, Lixin Chen*, Yusheng Tang, Jie Kong, Junwei Gu*, Significantly improved interfacial properties and wave-transparent performance of PBO fibers/cyanate esters laminated composites via introducing a polydopamine/ZIF-8 hybrid membrane, Composites Science and Technology, 2022, 223,109426103. 何文豪，鲁志斌，范晓丽，周峰，刘维民, 基于第一性原理的固体界面摩擦学性能高通量计算研究，摩擦学学报，2022，42（0）.102.Junqin Shi*, Xiaobin Yi, Junyi Wang, Ge Jin, Hang Li, Xiaoli Fan*, Traction behavior and mechanism of molecular level with effects of molecular structure and sliding velocity in boundary lubrication regime: A molecular dynamics study, Journal of Molecular Liquids, 2022,354,118844.101.Junqin Shi,Junyi Wang, Xiaobin Yi, Yang Lu, Dongpeng Hua, Qing Zhou, Xiaoli Fan*, Nanoscratching-induced plastic deformation mechanism and tribology behavior of Cu/Ta bilayer and multilayer by a molecular dynamics study, Applied Surface Science, 2022,586,152775.100.  Zheng Liu, Xiaoli Fan, Lei Cheng, Junliang Zhang*，Lin Tang, Yusheng Tang, Jie Kong and Junwei Gu*. Hygrid polymer membrane functionalized PBO fibers/cyanate esters wave-transparent laminated composites. Advanced Fiber Materials,  2022, 4(3): 520-531.99. Jiahui Wang, Zhifen Luo,Xicheng Zhang, Xian Zhang, Junqin Shi,Tengfei Cao, Xiaoli Fan*, Single transition metal atom anchored on VSe2 as electrocatalyst for nitrogen reduction reaction, Applied Surface Science,  2022, 580, 152272.98. Yuwan Wang,   Zichun Cui,   Hanghang Zeng,   Zijie Wang,   Xian Zhang,   Junqin Shi,   Tengfei Cao  and  Xiaoli Fan*, Tunable Magnetic Order in Two-dimensional Layered GdGe2, Journal of Materials Chemistry C, 2022, 10, 1259.202197. Junqin Shi, Junyi Wang, Xiaobin Yi, Xiaoli Fan*, Effect of Film Thickness on Slip and Traction Performances in Elastohydrodynamic Lubrication by a Molecular Dynamics Simulation, Tribology Letters, 2021,69, 1-9.96. Peixuan Li, Jianqi Lu, William Yi Wang*, Xudong Sui*, Chengxiong Zou, Ying Zhang, Jun Wang*, Deye Lin, Zhibin Lu, Haifeng Song, Xiaoli Fan, Junying Hao, Jinshan li, Weimin Liu, Lattice Distortion Enhanced Superlubricity of MoX2(X= Al, Ti, Cr and V) with Moiré Superlattice, Nanoscale, 2021,13,16234.95. Lin Tang, Xiaoli Fan, Yusheng Tang*, Junliang Zhang, Jie Kong and Junwei Gu*, Calcia-doped ceria hybrid coating functionalized PBO fibers with excellent UV resistance and improved interfacial compatibility with cyanate ester resins, Applied Surface Science, 2021, 569, 151124. 94. Xiaopeng Ruan, Junqin Shi, Xiaomei Wang, William Yi Wang, Xiaoli Fan*, Feng Zhou*, Robust Superlubricity and Moiré Lattice’s Size Dependence on Friction between Graphdiyne Layers, ACS Applied Materials & Interfaces ,2021, 13, 40901.93. Zheng Liu, Xiaoli Fan, Junliang Zhang*, Zhiyong Yang, Yusheng Tang, Jianwei Li, Jie Kong and Junwei Gu*, Improving the comprehensive properties of PBO fibres/cyanate ester composites using a hyperbranched fluorine and epoxy containing PBO precursor. Composites Part A: Applied Science and Manufacturing, 2021, 150,106596.92. Zhifen Luo, Stephen A. Burrows, Xiaoli Fan, Stoyan K. Smoukov, Edo S. Boek*, Virtual voids method to generate low-density microporous carbon structures using quenched molecular dynamics simulation, Carbon,2021,183,438.91. Lan Wang, Siyuan Chen, Hanghang Zeng, Congwei Xie, Yuanhao Gong, Zhi Zeng, Xiaoli Fan*, Structure prediction of CuBiI ternary compound and first-principles study of photoelectric properties. Acta Physica Sinica,2021.90.  Lan Wang, Yijiang Bao, Shichao Wang, Fengchao Wang, Congwei Xie*, Keith T. Butler*, Xiaoli Fan*, Revealing the Potential Crystal Structures of Earth-Abundant Nontoxic Photovoltaic CuBiI4, Crystal Growth & Design, 2021, 21, 2850.89. Hanghang Zeng, Yijiang Bao, Zhiguo Chen, Yan Hu, Jiahui Wang, Xiaoli Fan*, High-temperature ferromagnetism in monolayers MnGaX3 (X= Te, Se), Journal of Magnetism and Magnetic Materials, 2021,534, 168041.88. Hanghang Zeng, Shuo Jin, Jiahui Wang, Yan Hu, Xiaoli Fan*, Ferromagnetic half-metal with high Curie temperature: Janus Mn2PAs monolayer, Journal of Materials Science, 2021, 56, 1321.87. Yan Hu, Shuo Jin, Zhifen Luo, Hanghang Zeng, Jiahui Wang, Xiaoli Fan*, Conversation from antiferromagnetic MnBr2 to ferromagnetic Mn3Br8 monolayer with large MAE, Nanoscale Research Letters, 2021,16,1.86. Zihan Shen, Fenchao Wang, Zhiguo Chen, Xiaopeng Ruan, Hanghang Zeng, Jiahui Wang, Yurong An and Xiaoli Fan*, Numerical Simulation of Lubrication Performance on Chevron Textured Surface under Hydrodynamic Lubrication, Tribology International, 2021, 154, 106704.202085. Hanghang Zeng, Xinyi Liu, Fengbo Chen, Zhiguo Chen, Xiaoli Fan* and Woonming Lau*, Single Atoms on a Nitrogen-doped Boron Phosphide Monolayer: A New Promising Bifunctional Electrocatalyst for ORR and OER, ACS Applied Materials & Interfaces, 2020, 12, 52549. 84. Zhiguo Chen, Xiaoli Fan*, Zihan Shen, Xiaopeng Ruan, Lan Wang, Hanghang Zeng, Jiahui Wang, Yurong An and Yan Hu, Cu Anchored Ti2NO2 as High Performance Electrocatalyst for Oxygen Evolution Reaction: A Density Functional Theory Study, ChemCatChem, 2020, 12, 4059.83. Yan Hu, Yuanhao Gong, Hanghang Zeng, Jiahui Wang and Xiaoli Fan*, Two-dimensional Stable Fe-based Ferromagnetic Semiconductors: FeI3 and FeI1.5Cl1.5 Monolayers, Physical Chemistry Chemical Physics, 2020, 22, 24506.82. Yan Hu, Xinyi Liu, Zihan Shen, Zhifen Luo, Zhiguo Chen and Xiaoli Fan*, High Curie Temperature and Carrier Mobility of Novel Fe, Co and Ni Carbide MXenes, Nanoscale, 2020, 12, 11627.81. William Yi Wang, Peixuan Li, Deye Lin, Bin Tang, Jun Wang, Quanmei Guan, Qian Ye, Haixing Dai, Jun Gao, Xiaoli Fan, Hongchao Kou, Haifeng Song, Feng Zhou*, Jijun Ma*, Zikui Liu, Jinshan Li* and Weimin Liu, DID Code: A Bridge Connecting the Materials Genome Engineering Database with Inheritable Integrated Intelligent Manufacturing, Engineering, 2020, 6, 612.80. Zhiguo Chen, Xiaoli Fan*, Zihan Shen, Zhifen Luo, Danxi Yang and Shiguo Ma, Two-dimensional Intrinsic Ferromagnetic Half-metals: Monolayers Mn3X4 (X= Te, Se, S), Journal of Materials Science, 2020, 55, 7680.79. Zihan Shen, Xiaoli Fan*, Shiguo Ma, Yurong An, Danxi Yang, Nijing Guo, Zhifen Luo and Yan Hu, 3d Transitional-metal Single Atom Catalysis Toward Hydrogen Evolution Reaction on MXenes Supports, International Journal of Hydrogen Energy, 2020, 28, 14396.78. Nijing Guo, Xiaoli Fan*, Zhiguo Chen, Zhifen Luo, Yan Hu, Yurong An, Danxi Yang and Shiguo Ma, Electronic and Magnetic Properties of Group-V TMDs Monolayers with Defects: A First-principles Study, Computational Materials Science, 2020, 176, 109540.77. Zihan Shen, Xiaoli Fan*, Danxi Yang, Yuanhao Gong, Shiguo Ma, Nijing Guo, Yan Hu, Enrico Benassi and Woonming Lau, First-principles Study the Single-layer Transition Metal Trihalide CrXSe3 (X=Sn, Ge, Si) as Monolayer Ferromagnetic Semiconductor, Journal of Physics-Condensed Matter, 2020, 32, 085801.201976. Yan Hu, Xiaoli Fan*, Wujie Guo, Yurong An, Zhifen Luo and Jie Kong, Ordered Double-M Elements MXenes TiMC: Large In-plane Stiffness and Ferromagnetism, Journal of Magnetism and Magnetic Materials, 2019, 486, 165280.75. Shiguo Ma, Xiaoli Fan*, Yurong An, Danxi Yang, Zhifen Luo, Yan Hu and Nijing Guo, Exploring the Catalytic Activity of MXenes Mn+1CnO2 for Hydrogen Evolution, Journal of Materials Science, 2019, 54, 11378.74. Danxi Yang, Xiaoli Fan*, Dongxiang Zhao, Yurong An, Yan Hu and Zhifen Luo, Sc2CO2 and Mn-doped Sc2CO2 as Gas Sensor Materials to NO and CO: A First-principles Study, Physica E-Low-Dimensional Systems & Nanostructures, 2019, 111, 84.73. Wenjin Yin, Bo Wen, Qingxia Ge, Daifeng Zou, Ying Xu, Mingwei Liu, Xiaolin Wei, Mingyang Chen* and Xiaoli Fan*, Role of Intrinsic Dipole on Photocatalytic Water Splitting for Janus MoSSe/Nitrides Heterostructure: A First-principles Study, Progress in Natural Science-Materials international, 2019, 29, 335.72. Danxi Yang, Xiaoli Fan*, Fengxia Zhang, Yan Hu and Zhifen Luo, Electronic and Magnetic Properties of Defected Monolayer WSe2 with Vacancies, Nanoscale Research Letters, 2019, 14, 192.71. Yurong An, Xiaoli Fan*, Hanjie Liu and Zhifen Luo, Improved Catalytic Performance of Monolayer Nano-triangles WS2 and MoS2 on HER by 3d Metals Doping, Computational Materials Science, 2019, 159, 333.70. Baihai Li*, Haoran Guo, Yunrui Wang, Wenxu Zhang, Qiuju Zhang, Liang Chen,* Xiaoli Fan, Wanli Zhang, Yanrong Li and Woonming Lau*, Asymmetric MXene/Monolayer Transition Metal Dichalcogenide Heterostructures for Functional Applications, NPJ Computational Materials, 2019, 5, 1.69. Mengjie Qin, Feng Gao*, Jakub Cizek, Shengjie Yang, Xiaoli Fan, Lili Zhao, Jie Xu, Gaogao Dong, Mike Reece and Haixue Yan, Point Defect Structure of La-doped SrTiO3 Ceramics with Colossal Permittivity, Acta Materialia, 2019, 164, 76.68. Fengxia Zhang, Xiaoli Fan*, Yan Hu, Yurong An and Zhifen Luo, Magnetic Semiconducting and Strain-induced Semiconducting-metallic Transition in Cu-doped Single-layer WSe2, Journal of Materials Science, 2019, 54, 529. 201867. Yurong An, Xiaoli Fan*, Shiyao Wang, Zhifen Luo, Yan Hu and Zhenhai Xia, Pmma-XO(X=C,Si,Ge) Monolayer as Promising Anchoring Materials for Lithium–sulfur Battery: A First-principles Study, Nanotechnology, 2018, 30, 085405.66.Dongxiang Zhao, Xiaoli Fan*, Zhifen Luo, Yurong An and Yan Hu, Enhanced Gas-sensing Performance of Graphene by Doping Transition Metal Atoms: A First-principles Study, Physics Letters A, 2018, 382, 2965.65. Wenyu Yuan, Laifei Cheng, Yurong An, Heng Wu, Na Yao, Xiaoli Fan and Xiaohui Guo*, MXene Nanofibers as Highly Active Catalysts for Hydrogen Evolution Reaction, ACS Sustainable Chemistry & Engineering, 2018, 6, 8976.64. Wenyu Yuan, Laifei Cheng*, Yurong An, Shilin Lv, Heng Wu, Xiaoli Fan, Yani Zhang, Xiaohui Guo* and Junwang Tang, Laminated Hybrid Junction of Sulfur-doped TiO2 and A Carbon Substrate Derived from Ti3C2 MXenes: Toward Highly Visible Light-driven Photocatalytic Hydrogen Evolution, Advanced Science, 2018, 5, 1700870.63. Xiaoli Fan*, Yurong An, Zhifen Luo, Yan Hu, Baihai Li and Woonming Lau, 3-fold-periodic Size-dependence in Electronic Properties of Monolayer-TMDC Nanotriangles, Journal of Physical Chemistry Letters, 2018, 9, 1346.62. Shiyao Wang*, Xiaoli Fan and Yurong An, Room-temperature Ferromagnetism in Alkaline-earth-metal Doped AlP: First-principle Calculations, Computational Materials Science, 2018, 142, 338.201761. Zhanwei Xu*, Xiaoli Fan*, Hejun Li, Hao Fu, Woonming Lau and Xueni Zhao, Edges of Graphene and Carbon Nanotubes with High Catalytic Performance for the Oxygen Reduction Reaction, Physical Chemistry Chemical Physics, 2017, 19, 21003.60. Zhifen Luo, Xiaoli Fan* and Yurong An, First-principles Study on the Stability and STM Image of Borophene, Nanoscale Research Letters, 2017, 12, 514.59. Yurong An, Xiaoli Fan*, Zhifen Luo and Woonming Lau, Nanopolygons of Monolayer MS2: Best Morphology and Size for HER Catalysis, Nano Letters, 2017, 17, 368.58. Zhifen Luo, Xiaoli Fan*, Rui Pan and Yurong An, A First-principles Study of Sc-decorated Graphene with Pyridinic-N Defects for Hydrogen Storage, International Journal of Hydrogen Energy, 2017, 42, 3106.57. Keyu Xie, You You, Yuan Kai, Wei Lu, Kun Zhang, Fei Xu, Mao Ye, Shanming Ke*, Chao Shen, Xierong Zeng, Xiaoli Fan and Bingqing Wei*, Ferroelectric-enhanced Polysulfide Trapping for Lithium-sulfur Battery Improvement, Advanced Materials，2017, 29, 1604724. 201656. Xiaoli Fan*, Shiyao Wang, Yurong An and Woonming Lau, Catalytic Activity of MS2 Monolayer for Electrochemical Hydrogen Evolution, Journal of Physical Chemistry C, 2016, 120, 1623.55. Yi Yang, Xiaoli Fan* and Han Zhang, Effect of Strain on the Magnetic States of Transition-metal Atoms Monolayer WS2, Computational Materials Science, 2016, 117, 354.54. Rui Pan, Xiaoli Fan*, Zhifen Luo and Yurong An, Calcium Decorated Two Dimensional Carbon Allotropes for Hydrogen Storage: A First-principles Study, Computational Materials Science, 2016, 124, 106. 53. Rui Pan, Xiaoli Fan*, Han Zhang and Yi Yang, First-principles Investigation on the Interface of Transition Metal Dichalcogenide MX2 (M = Mo, W, X = S, Se) Monolayer on Al2O3 (0001), Computational Materials Science, 2016, 122, 118.52. Yi Yang, Xiaoli Fan*, Rui Pan and Wenjun Guo, First-principles Investigations of Transition-metal Doped Bilayer WS2, Physical Chemistry Chemical Physics, 2016, 18, 10152.51. Xiaoli Fan*, Yurong An and Wenjun Guo, Ferromagnetism in Transitional Metal-doped MoS2 Monolayer, Nanoscale Research Letters, 2016 11, 154.201550. Weiwei He*, Huimin Jia, Dongfang Yang, Pin Xiao, Xiaoli Fan, Zhi Zheng*, HyunKyung Kim, WayneG Warner and Junjie Yin*, Composition Directed Generation of Reactive Oxygen Species in Irradiated Mixed Metal Sulfides Correlated with Their Photocatalytic Activities, ACS Applied Materials & Interfaces, 2015, 7, 16440.49. Yan Lei, Xiaogang Yang, Longyan Gu, Huimin Jia, Suxiang Ge, Pin Xiao, Xiaoli Fan and Zhi Zheng*, Room-temperature Preparation of Trisilver-copper-sulfide/polymer Based Heterojunction Thin Film for Solar Cell Application, Journal of Power Sources, 2015, 280, 313.48. Chuanjia Tong, Wei Geng, Zhenkun Tang, Chiyung Yam, Xiaoli Fan, Jiang Liu, Woonming Lau and Limin Liu*, Uncovering the Veil of the Degradation in Perovskite CH3NH3PbI3 upon Humidity Exposure: A First-principles Study, Journal of Physical Chemistry Letters, 2015, 6, 3289.47. Han Zhang, Xiaoli Fan*, Yi Yang and Pin Xiao, Strain Engineering the Magnetic States of Vacancy-doped Monolayer MoSe2, Journal of Alloys and Compounds, 2015, 635, 307.46. Pin Xiao, Xiaoli Fan*, Han Zhang, Xiaoliang Fang and Limin Liu, Increasing the Band Gap of FeS2 by Alloying with Zn and Applying Biaxial Strain: A First-principles Study, Journal of Alloys and Compounds, 2015, 629, 43.45. Xiaoli Fan*, Materials Genome Initiative and First-principles High-throughput Computation, Materials China, 2015, 34, 689.201444. Xiaoli Fan*, Yi Yang, Pin Xiao and Woonming Lau, Site-specific Catalytic Activity in Exfoliated MoS2 Single-layer Polytypes for Hydrogen Evolution: Basal Plane and Edges, Journal of Materials Chemistry A, 2014, 2, 20545.43. Xiaoli Fan*, Xiaoliang Fang, Runxin Ran and Woonming Lau, Density Functional Theory Study of the Adsorption of Methanthiol on Au (111): Role of Gold Adatoms, Physica E-Low-Dimensional Systems & Nanostructures, 2014, 59, 248. 42. Xiaoli Fan*, Pin Xiao, Runxin Ran and Woonming Lau, Self-assembled Monolayers of CH3S from the Adsorption of CH3SSCH3 on Au (111), Physica E-Low-Dimensional Systems & Nanostructures, 2014, 16, 2533.41. Xiaoliang Fang, Xiaoli Fan*, Runxin Ran and Pin Xiao, Density Functional Theory Studies on the Adsorption of 4-methylabenzenethiol and 4-ethylbenzenethiol Molecules on Au (111) Surface, Surface Review and Letters, 2014, 21, 1450087. 40. Pin Xiao, Xiaoli Fan* and Limin Liu, Tuning the Electronic Properties of Half- and Full-hydrogenated Germanene by Chlorination and Hydroxylation: A First-principles Study, Computational Materials Science, 2014, 92, 244.39.Pin Xiao, Xiaoli Fan*, Limin Liu and Woonming Lau, Band Gap Engineering of FeS2 under Biaxial Strain: A First Principles Study, Physical Chemistry Chemical Physics, 2014, 16, 24466.38. Yongliang Yang, Xiaoli Fan*, Chong Liu and Runxin Ran, First Principles Study of Structural and Electronic Properties of Cubic Phase of ZrO2 and HfO2, Physica B: Condensed Matter, 2014, 434, 7.37. Tomas Trebicky*, Patrick Crewdson, Maxim Paliy, Igor Bello, Hengyong Nie, Zhi Zheng, Xiaoli Fan, Jun Yang, ElizabethR Gillies, Changyu Tang, Hao Liu, Kawai Wong and Woonming Lau, Cleaving C-H Bonds with Hyperthermal H2: Facile Chemistry to Cross-link Organic Molecules under Low Chemical-and Energy-loads, Green Chemistry, 2014, 16, 1316.36. Xiujuan Du*, Zheng Chen, Jing Zhang, Zhaorong Ning and Xiaoli Fan, First-principles Study on the Electronic and Magnetic Properties of Zigzag AlN-SiC Nanoribbons, Journal of Superconductivity and Novel Magnetism, 2014, 27, 1079.35. Xiujuan Du*, Zheng Chen, Jing Zhang, Zhaorong Ning and Xiaoli Fan, First-principles Study on Armchair AlN Nanoribbons with Different Edge Terminations, Superlattices and Microstructures, 2014, 67, 40.34. Xiujuan Du*, Zheng Chen, Jing Zhang, Zhaorong Ning and Xiaoli Fan, A First-principles Study on the Electronic and Magnetic Properties of Armchair SiC/AlN Nanoribbons, Journal of Alloys and Compounds, 2014, 586, 176.33. Runxin Ran, Xiaoli Fan*, Yan Liu and Yongliang Yang, Density Functional Theory Studies on the Adsorption of Methanethiol Molecule on Au (111) Surface at Different Coverage, Acta Chimica Sinica, 2013, 71, 829. 32. Xiaoli Fan*, Yongliang Yang, Yan Liu and Woonming Lau, Effects of Intrinsic Defects on Methanthiol Monolayers on Cu (111): A Density Functional Theory Study, Journal of Chemical Physics, 2013, 138, 134706. 31. Xiaoli Fan*, Yan Liu, Runxin Ran and Woonming Lau, Dimethyl Disulfide on Cu (111): From Nondissociative to Dissociative Adsorption, Journal of Physical Chemistry C, 2013, 117, 6587.30.Xiaoli Fan*, Yan Liu, Xiujuan Du, Chong Liu and Chao Zhang, Dissociative Adsorption of Methanethiol on Cu (111) Surface: A Density Functional Theory Study, Acta Physico-Chimica Sinica, 2013, 29, 263. 29. Kun Yang*, Zheng Chen, Yongxin Wang and Xiaoli Fan, Microscopic Phase-field Study on Directional Coarsening Mechanism Caused by Interaction Between Precipitates in Ni-Al-V Alloy, Transactions of Nonferrous Metals Society China, 2013, 23,193.28. Runxin Ran, Xiaoli Fan*, Yongliang Yang and Xiaoliang Fang, Theoretical Study of Adsorption of Propanethiol on Au (111) Surface at Different Coverages, Acta Physica Sinica, 2013, 62, 124. 27. Xiaoli Fan*, Runxin Ran, Chao Zhang and Yongliang Yang, Density Functional Theory Study on the Adsorption of Dodecylthiol on Au (111) Surface, Acta Physico-Chimica Sinica, 2013, 29, 1907. 26. Yang Liu, Xiaoli Fan*, Yingdi Jin, Xiangqian Hu* and Hao Hu, Computing pKa Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach, Journal of Chemical Theory and Computation, 2013, 9, 4257.25. Chong Liu, Xiaoli Fan* and Sabeeh Ahmed, Structures and Electronic Properties of Four Crystal GeO2 and Two Rare-earth Element Oxides La2O3 and CeO2: First Principles Calculation, Journal of Theoretical and Computational Chemistry, 2013, 12, 1350031. 24. Kun Yang*, Mingyi Zhang, Zheng Chen and Xiaoli Fan, Microscopic Phase-field Study for Mechanisms of Directional Coarsening and the Transformation of Rafting Types in Ni-Al-V Ternary Alloys, Computational Materials Science, 2012, 62, 160.23. Mingyi Zhang*, Kun Yang, Zheng Chen, Yongxin Wang and Xiaoli Fan, Microscopic Phase Field Simulation on the Solute Segregation and Composition Evolution of Heterointerfaces in Ni-Al-V Alloy, Rare Metal Materials and Engineering, 2012, 41, 1376.22. Xiaoli Fan*, Qiong Chi, Chong Liu and Woonming Lau, From Nondissociative to Dissociative Adsorption of Benzene-thiol on Au (111): A Density Functional Theory Study, Journal of Physical Chemistry C, 2012, 116, 1002.21. Xiaoli Fan*, Yan Liu, Chong Liu and Woonming Lau, Reaction Pathways of Acetylene Adsorption on the Ge (001) Surface, Acta Physico-Chimica Sinica, 2012, 28, 1107.20. Xiujuan Du*, Zheng Chen, Jing Zhang, Chuansheng Yao, Cheng Chen and Xiaoli Fan, Structural and Electronic Properties of Conducting Cu Nanowire Encapsulated in Semiconducting Zigzag Carbon Nanotubes: A First-principles Study, Physica Status Solidi B-Basic Solid State Physics, 2012, 249, 1033.19. Xiaoli Fan*, Chao Zhang, Yan Liu and Woonming Lau, Effects of Intrinsic Surface Defects on Thiophenol Self-assembly on Au (111): Surface Structures and Reaction Mechanisms, Journal of Physical Chemistry C, 2012, 116, 19909.18. Jiaxiang Min*, Xiaoli Fan, Qianzhong Chen and Qiong Chi, Density Functional Theory Studies on the Adsorption of Methane-thiol Molecule on Au (111) Surface, Acta Chimica Sinica, 2011, 69, 789.17. Mingyi Zhang*, Zheng Chen, Yongxin Wang, Guang Ma, Yanli Lu and Xiaoli Fan, Effect of Atomic Structure on Migration Characteristic and Solute Segregation of Ordered Domain Interfaces Formed in Ni75AlxV25-x, Transactions of Nonferrous Metals Society China, 2011, 21, 604.16. Mingyi Zhang*, Kun Yang, Zheng Chen, Yongxin Wang and Xiaoli Fan, Microscopic Phase-field Study on Order-disorder Transition of the Antiphase Domain Boundary Formed Between L1(2) Phases, Science China-Technological Sciences, 2011, 54, 3409.15. Mingyi Zhang,* Zheng Chen, Xiaoli Fan, Yongxin Wang and Yanli Lu, Microscopic Phase Field Study on the Site Preference of Al in Ni3V: Coordination Geometry Effect, Materials Science Forum, 2011, 689, 149.14. Xiaoli Fan*, Qianzhong Cheng, Shakil Ahmad, Yongfan Zhang, Woonming Lau, First Principles Study on the Structure and STM Image of Acetylene Adsorption on Ge (001), Chemical Physics Letters, 2011, 514, 109.13. Xiaoli Fan*, Jiaxiang Min, Chengcai Sun, Qiong Chi and Qianzhong Cheng, Density Functional Studies on the Adsorption of Acetylene and Ethylene Molecules on Ge (001) Surface, Acta Chimica Sinica, 2010, 68, 1589.12. Xiaoli Fan*, Chengcai Sun, Yongfan Zhang and Woonming Lau, First Principles Study of the Adsorption Structure of Ethylene on Ge (001) Surface, Journal of Physical Chemistry C, 2010, 114, 2200.11. Qinghong Yuan, Jiabo Li, Xiaoli Fan, Woonming Lau, Zhifeng Liu*, A barrier for the Al-13(-) + O-2 Reaction and Its Implication for the Chemisorption of O-2 on Al (111), Chemical Physics Letters, 2010, 489, 16.10. Xiaoli Fan*, Qingdi Cheng, Qiong Chi, Yongfan Zhang, Woonming Lau, First-Principles Study of Ethylene on Ge (001)-Electronic Structures and STM Images, Journal of Physical Chemistry C, 2010, 114, 14473.09. Mingyi Zhang*, Zheng Chen, Yongxin Wang, Yanli Lu, Jing Zhang and Xiaoli Fan, Structure and Migration Characteristic of Heterointerfaces during the Phase Transformation from Do22 to L1(2) Phase in Ni75alxv25-X Alloys, Acta Chimica Sinica, 2009, 45, 930.08. Qijin Zhang*, Xiaoli Fan, Woonming Lau and Zhifeng Liu, Sublayer Si atoms as reactive centers in the chemisorption on Si (100): Adsorption of C2H2 and C2H4, Physical Review B, 2009, 79, 195303.07. Qijin Zhang*, Woonming Lau, Zhifeng Liu and Xiaoli Fan, Sublayer Siatoms as Reactive Centers in the Chemisorption on Si (100): Adsorption of C2H2 and C2H4, Physical Review B, 2009, 79, 195303.06. Xiaoli Fan*, Woonming Lau, Zhifeng Liu, Nondissociative Adsorption of O-2 on Ge (100), Journal of Physical Chemistry C, 2009, 113, 8786.05. Ruifen Dou, Xucun Ma, Luan Xi, Hinlap Yip, Kingyoung Wong, Woonming Lau*, Xiaoli Fan, Jinfeng Jia, Qikun Xue, Ws Yang, Hong Ma and Alex Jen, Stability and Flexibility of Self-assembled Monolayers of Thiols Consisting of a Horizontal Large Pi-system and a Vertical Spacer, Journal of Physics-Condensed Matter, 2008, 20, 315012.04. Xiaoli Fan, Woonming Lau, Zhifeng Liu*, Comment on "Dissociation of O-2 at Al (111): The Role of Spin Selection Rules", Physical Review Letters, 2006, 96, 079801.03. Xiaoli Fan, Yongfan Zhang, Woonming Lau, Zhifeng Liu*, Adsorption of Triplet O-2 on Si (100): The Crucial Step in the Initial Oxidation of a Silicon Surface, Physical Review Letters, 2005, 94, 016101.02. Xiaoli Fan, Yongfan Zhang, Woonming Lau, Zhifeng Liu*, Violation of The Symmetry Rule for the [2+2] Addition in The Chemisorption of C2H4 on Si (100), Physical Review B, 2005, 72, 165305.01. Zhi Zheng, Xiangdong Xu, Xiaoli Fan, Woonming Lau, Raymund Waiman Kwok, Ultrathin Polymer Film Formation by Collision-Induced Cross-Linking of Adsorbed Organic Molecules with Hyperthermal Protons, Journal of The American Chemical Society, 2004, 126, 12336–12342.

学术成果

团队信息 Team Information 本人隶属于先进润滑与密封材料研究中心刘维民院士团队。 西北工业大学先进润滑与密封材料研究中心成立于2017年3月，以中国科学院院士、“摩擦学最高成就奖”获得者刘维民教授为首席科学家，按照西北工业大学人才特区政策进行建设管理。中心依托学校材料科学与工程国家一级重点学科，以“建设一流科研环境，培养一流科技人才，做出一流科研成果”为最高目标。中心瞄准润滑材料及密封材料研究的国际前沿，面向国家重大需求，围绕材料学的基础科学问题，将材料学与润滑密封结合在一起，重点开展四个方向的研究：先进润滑材料、特种密封材料、材料表面/界面、功能纳米材料及应用。以期建设成为在国际润滑与密封领域具有重要影响、引领国际润滑与密封材料研究、支撑国家高技术装备及国防工业发展的润滑与密封材料及技术的研究中心。”

综合介绍