湖南大学教授，博士生导师，极端条件材料模拟研究中心，材料科学与工程学院
热忱欢迎具有物理、材料、化学背景的本科生、硕士、博士和博士后加入本团队
email:dwyuan@hnu.edu.cn




基本信息
　　2005年博士毕业于中国科学院固体物理研究所；2005年7月-2007年7月在中国科学院理论物理研究所，交叉科学中心从事博士后研究工作；2013年11月-2014年11月美国加州大学尔湾分校访问****。主要致力于表面、纳米合金体系催化材料模拟与设计，燃料电池电催化反应理论等方面的研究，已在国际高水平杂志，如Nature Communications,Physical Review Letter,Journal of the American Chemical Society, Physical Review B，Journal of Chemical Physics，Journal of Physical Chemistry, Journal of Power Sources, Acta Materialia等上发表论文43篇, 论文引1155次，H因子20（数据来源 Google Scholar，2020.8）。


科研项目：主持国家自然科学基金,湖南省自然科学基金，教育部新教师基金等多项科研课题；作为项目骨干参与国家重点研发计划《材料基因工程关键技术与支撑平台》专项“高通量多尺度材料模拟与性能优化设计平台”项目。
主讲课程：《晶体结构与缺陷》、《结晶化学》、《材料物理基础》、《材料模拟计算》、《材料基因工程概论》等。


极端条件材料模拟研究中心
本中心由胡望宇教授组建，涉及材料、物理、信息、人工智能等前沿学科，长期致力于先进能源材料的研究。本中心聚焦于：

先进裂变堆和未来聚变堆先进核能系统中的基础科学和关键技术问题
先进武器系统中关键部位材料在动态载荷下的响应行为
新型高能量密度电池核心材料的设计与性能预测
材料基因工程
本中心与美国密歇根大学、普度大学、中国科学院（等离子体所，近代物理所等）、中国工程物理研究院、中国原子能科学研究院、北京大学、天津大学等国内外知名研究机构密切合作，建立了研究生联合培养机制。毕业生就职于IT行业、科研院所、高等院校等。


教育背景
1996.9-2000.7
湖南师范大学物理系
物理学学士

2000.9-2005.6
中国科学院固体物理研究所
凝聚态物理学博士

2004.8-2004.11
澳大利亚国立大学天文物理系
交换访问****



工作履历
2006.3-2006.6
美国加州大学，Irvine 分校，天文与物理系
访问****

2007.3-2007.6
美国加州大学，Irvine 分校，天文与物理系
访问****

2005.8-2007.7
中国科学院理论物理研究所，交叉学科中心
博士后

2007.7-2011.1
湖南大学, 材料科学与工程学院
讲师

2013.11-2014.11
美国加州大学，Irvine 分校，天文与物理系
访问****

2011.1-2019.12
湖南大学, 材料科学与工程学院
副教授

2020.1-至今
湖南大学，材料科学与工程学院
教授



学术兼职
Journal of Physical Chemistry, Journal of Chemical Physics, Journal of Materials Chemistry 等多种国际刊物审稿人。
研究领域
1，功能与结构材料的第一性原理计算
2，合金/纳米异相催化理论
3，表面吸附与分子振动
4，燃料电池等电催化剂理性设计
5, 高通量计算与机器学习


研究概况
主持或参加科研项目情况：
8，国家自然科学基金面上项目，**， 基于高通量计算的金属间化合物催化氮气还原制氨的机理研究，2021/1-2024/12，62万，主持（在研）。
7, 国家重点研发计划《材料基因工程关键技术与支撑平台》专项“高通量多尺度材料模拟与性能优化设计平台”，2018YFB**,2018/7-2022/6，1809万，项目骨干（在研）。
6、国家自然科学基金面上项目，**，贵金属合金的表面原子成分及几何分布调控分子脱氢机理的理论研究、2017/1-2020/12，70万，主持（在研）。
5，湖南省自然科学基金面上项目，基于单金属原子的贵金属合金表面和负载型催化剂的理论设计及性能研究，2017/1-2019/12，5万，主持（已结题）。
4、国家自然科学基金面上项目，**，AlMgSiCu合金中复杂共生相得结构演变及与其性能的关系研究，2012/01-2015/12，70万，参与（已结题）。
3、国家重点基础研究发展计划（“973”计划）子课题，2009CB623704，高性能轻质合金中多相复杂体系原子尺度表征与材料强韧化调控，2009/01-2013/12，291万元，参加（已结题）。
2、国家自然科学基金青年基金项目，**，金基二元团簇结构及性质的理论研究，2009/1-2011/12，20万元，主持，（已结题）。
1、教育部新教师基金，8，Au-Pd 二元金属纳米催化的第一性原理研究，2009/01-2011/12，3.6万，主持（已结题）。






学术成果
(43) J. Yang, C. Yang, J. Cheng, A. Dai, T. Liu, Y. Yuan, K. Guo, D. Yuan, B. Wang, J. Lu, Fiber-Shaped Fluidic Nanogenerator with High Power Density for Self-Powered Integrated Electronics, Cell Reports Physical Science. 2020, 1, 100175.
(42) Dingwang Yuan,Yan-Ning Zhang,Wilson Ho,andRuqian Wu, Effect of van der Waals Dispersion Interactions in Density Functional Studies of Adsorption, Catalysis and Tribology on Metals, J. Phys. Chem. C 2020, 124, 16926–16942.
(41)Chao Yang; Kunkun Guo*; Dingwang Yuan*; Jianli Cheng; Bin Wang; Unraveling Reaction Mechanisms of Mo₂C as Cathode Catalyst in Li-CO₂ Battery,Journal of the American Chemical Society, 2020, 142(15): 6983-6990
(40) Zhou, J.; Li, X.; Yang, C.; Li, Y.; Guo, K.; Cheng, J.; Yuan, D.; Song, C.; Lu, J.; Wang, B. A Quasi-Solid-State Flexible Fiber-Shaped Li–CO2 Battery with LowOverpotential and High Energy Efficiency. Advanced Materials 2019, 31 (3), **.
(39) Yuan, D.; Liao, H.; Hu, W. Assessment of van Der Waals Inclusive Density Functional Theory Methods for Adsorption and Selective Dehydrogenation of FormicAcid on Pt (111) Surface. Physical Chemistry Chemical Physics 2019, 21 (37), 21049–21056.
(38) Zhang, Y.; Liu, Z.-R.; Yuan, D.-W.; Shao, Q.; Chen, J.-H.; Wu, C.-L.; Zhang, Z.-L. Elastic Properties and Stacking Fault Energies of Borides, Carbides andNitrides from First-Principles Calculations. Acta Metallurgica Sinica (English Letters) 2019, 32 (9), 1099–1110.
(37) Xie, Y.; Yang, C.; Chen, P.; Yuan, D.; Guo, K. MnO2-Decorated Hierarchical Porous Carbon Composites for High-Performance Asymmetric Supercapacitors.Journal of Power Sources 2019, 425, 1–9.
(36) Shi, X.; Chen, S.-L.; Fan, H.-N.; Chen, X.-H.; Yuan, D.; Tang, Q.; Hu, A.; Luo, W.-B.; Liu, H.-K. Metallic-State SnS2 Nanosheets with Expanded LatticeSpacing for High-Performance Sodium-Ion Batteries. ChemSusChem 2019, 12 (17), 4046–4053.
(35) Liu, L.; Chen, J.; Fan, T.; Shang, S.; Shao, Q.; Yuan, D.; Dai, Y. The Stability of Deformation Twins in Aluminum Enhanced by Alloying Elements.Journal of Materials Science & Technology 2019, 35 (11), 2625–2629.
(34) Yuan, D.; Zhang, Y. Theoretical Investigations of HCOOH Decomposition on Ordered Cu-Pd Alloy Surfaces. Applied Surface Science 2018, 462, 649–658.
(33) Shu, C.-H.; Liu, M.-X.; Zha, Z.-Q.; Pan, J.-L.; Zhang, S.-Z.; Xie, Y.-L.; Chen, J.-L.; Yuan, D.-W.; Qiu, X.-H.; Liu, P.-N. On-Surface Synthesis ofPoly (p-Phenylene Ethynylene) Molecular Wires via in Situ Formation of Carbon-Carbon Triple Bond. Nature communications 2018, 9 (1), 1–7.
(32) Shao, Q.; Liu, L.; Fan, T.; Yuan, D.; Chen, J. Effects of Solute Concentration on the Stacking Fault Energy in Copper Alloys at Finite Temperatures.Journal of Alloys and Compounds 2017, 726, 601–607.
(31) Liu, L.-H.; Fan, T.-W.; Wu, C.-L.; Xie, P.; Yuan, D.-W.; Chen, J.-H. Synergistic Effect of Alloying Atoms on Intrinsic Stacking-Fault Energy in Austenitic Steels.Acta Metallurgica Sinica (English Letters) 2017, 30 (3), 272–279.
(30) Han, Z.; Czap, G.; Xu, C.; Chiang, C.; Yuan, D.; Wu, R.; Ho, W.; others. Probing Intermolecular Coupled Vibrations between Two Molecules.Physical review letters 2017, 118 (3), 036801.
(29) Zhang, Y.; Yuan, D.-W.; Chen, J.-H.; Zeng, G.; Fan, T.-W.; Liu, Z.-R.; Wu, C.-L.; Liu, L.-H. Alloying Effects on the Phase Stability and MechanicalProperties of Doped Cu-Sn IMCs: A First-Principle Study. Journal of Electronic Materials 2016, 45 (8), 4018–4027.
(28) Yuan, D.; Li, J.; Liu, L. Selective Dehydrogenation of HCOOH on Zn-Decorated Pd (111) Surface Studied by First-Principles Calculations. Catalysis Letters 2016, 146 (11), 2348–2356.
(27) Yuan, D.; Han, Z.; Czap, G.; Chiang, C.; Xu, C.; Ho, W.; Wu, R. Quantitative Understanding of van Der Waals Interactions by Analyzing the AdsorptionStructure and Low-Frequency Vibrational Modes of Single Benzene Molecules on Silver. The journal of physical chemistry letters 2016, 7 (12), 2228–2233.
(26) Shi, K. J.; Yuan, D. W.; Wang, C. X.; Shu, C. H.; Li, D. Y.; Shi, Z. L.; Wu, X. Y.; Liu, P. N. Ullmann Reaction of Aryl Chlorides on Various Surfaces and the Application in Stepwise Growth of 2D Covalent Organic Frameworks. Organic letters 2016, 18 (6), 1282–1285.
(25) Fan, T.-W.; Yang, X.-B.; Chen, J.-H.; Liu, L.-H.; Yuan, D.-W.; Zhang, Y.; Wu, C.-L. Application of the Peierls–Nabarro Model to Symmetric Tilt Low-AngleGrain Boundary with Full< A> Dislocation in Pure Magnesium. Acta Metallurgica Sinica (English Letters) 2016, 29 (11), 1053–1063.
(24) Xu, Y.; Ao, Z. M.; Nie, G. Z.; Sheng, W.; Yuan, D. W.; others. Strain Effects on the Electronic Structure of ZnSnP2 via Modified Becke–Johnson ExchangePotential. Physics Letters A 2015, 379 (5), 427–430.
(23) Liu, L.; Chen, J.; Fan, T.; Liu, Z.; Zhang, Y.; Yuan, D. The Possibilities to Lower the Stacking Fault Energies of Aluminum Materials Investigated byFirst-Principles Energy Calculations. Computational Materials Science 2015, 108, 136–146.
(22) Liu, J.; Chen, J.; Yuan, D.; Wu, C.; Zhu, J.; Cheng, Z. Fine Precipitation Scenarios of AlZnMg (Cu) Alloys Revealed by Advanced Atomic-ResolutionElectron Microscopy Study Part I: Structure Determination of the Precipitates in AlZnMg (Cu) Alloys. Materials Characterization 2015, 99, 277–286.
(21) Li, S.; Yuan, D.; Yu, A.; Czap, G.; Wu, R.; Ho, W.; others. Rotational Spectromicroscopy: Imaging the Orbital Interaction between Molecular Hydrogenand an Adsorbed Molecule. Physical review letters 2015, 114 (20), 206101.
(20) Yuan, D.; Liu, C.; Liu, Z. Structures and Catalytic Properties of PdmAun (M+ N= 7) Bimetallic Clusters Supported on Graphene by First-Principles Studies.Physics Letters A 2014, 378 (4), 408–415.
(19) Ying, X.; Fei, L.; Wei, S.; Guo-Zheng, N.; Ding-Wang, Y. The Electronic Structure and Formation Energies of Ni-Doped CuAlO2 by Density FunctionalTheory Calculation. Chinese Physics Letters 2014, 31 (3), 037101.
(18) Yuan, D.; Liu, Z. Atomic Ensemble Effects on Formic Acid Oxidation on PdAu Electrode Studied by First-Principles Calculations. Journal of power sources2013, 224, 241–249.
(17) Yuan, D.; Liu, Z.; Xu, Y. First-Principles Investigations of O2 Dissociation on Low-Coordinated Pd Ensembles over Stepped Au Surfaces. Physics Letters A2012, 376 (45), 3432–3438.
(16) Xu, Y.; Ao, Z. M.; Yuan, D. W. First-Principles Study of Nitrogen-Doped CuAlO2. Physics Letters A 2012, 376 (38–39), 2613–2616.
(15) Wang, S.; Chen, J.; Yin, M.; Liu, Z.; Yuan, D.; Liu, J.; Liu, C.; Wu, C. Double-Atomic-Wall-Based Dynamic Precipitates of the Early-Stage S-Phase inAlCuMg Alloys. Acta materialia 2012, 60 (19), 6573–6580.
(14) Yuan, D.; Liu, Z.; Chen, J. Catalytic Activity of Pd Ensembles over Au (111) Surface for CO Oxidation: A First-Principles Study.The Journal of chemical physics 2011, 134 (5), 054704.
(13) Yuan, D.; Liu, Z. Catalytic Activity of Pd Ensembles Incorporated into Au Nanocluster for CO Oxidation: A First-Principles Study. Physics Letters A2011, 375 (24), 2405–2410.
(12) Liu, Z.; Chen, J.; Wang, S.; Yuan, D.; Yin, M.; Wu, C. The Structure and the Properties of S-Phase in AlCuMg Alloys. Acta materialia 2011, 59 (19),7396–7405.
(11) Yuan, D.; Gong, X.; Wu, R. Peculiar Distribution of Pd on Au Nanoclusters: First-Principles Studies. Physical Review B 2008, 78 (3), 035441.
(10) Yuan, D.; Gong, X.; Wu, R. Origin of High Activity and Selectivity of PdAu (001) Bimetallic Surfaces toward Vinyl Acetate Synthesis.The Journal of Physical Chemistry C 2008, 112 (5), 1539–1543.
(9) Yuan, D.; Gong, X.; Wu, R. Decomposition Pathways of Methanol on the PtAu (111) Bimetallic Surface: A First-Principles Study.The Journal of chemical physics 2008, 128 (6), 064706.
(8)Wu, D.; Zhang, Q.; Liu, J. P.; Yuan, D.; Wu, R. First-Principles Prediction of Enhanced Magnetic Anisotropy in FeCo Alloys. Applied Physics Letters2008, 92 (5), 052503.
(7) Yuan, D.; Gong, X.; Wu, R. Ensemble Effects on Ethylene Dehydrogenation on PdAu (001) Surfaces Investigated with First-Principles Calculations andNudged-Elastic-Band Simulations. Physical Review B 2007, 75 (23), 233401.
(6) Yuan, D.; Gong, X.; Wu, R. Atomic Configurations of Pd Atoms in PdAu (111) Bimetallic Surfaces Investigated Using the First-Principles Pseudopotential PlaneWave Approach. Physical Review B 2007, 75 (8), 085428.
(5)Yuan, D.; Zeng, Z. Magnetic and Hyperfine Properties of Fe8 Molecule. Journal of magnetism and magnetic materials 2006, 301 (1), 265–270.
(4) Li, S.; Xue, X.; Chen, G.; Yuan, D.; Jia, Y.; Gong, X. Ab Initio Studies on the Reaction of O 2 with Ba n (N= 2, 5) Clusters. The Journal of chemical physics2006, 124 (22), 224711.
(3) Yuan, D.; Xu, W.; Zeng, Z.; Lu, F. Optical Spectrum of a Spin-Split Two-Dimensional Electron Gas. Physical Review B 2005, 72 (3), 033320.
(2) Yuan, D.; Wang, Y.; Zeng, Z. Geometric, Electronic, and Bonding Properties of Au NM (N= 1–7, M= Ni, Pd, Pt) Clusters. The Journal of chemical physics2005, 122 (11), 114310.
(1) Yuan, D.; Zeng, Z. Saturated Adsorption of CO and Coadsorption of CO and O 2 on Au N-(N= 2–7) Clusters. The Journal of chemical physics 2004,120 (14), 6574–6584.

Updated in 2020.08