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袁定旺

发布于:2018-09-05 星期三 22:22:01 点击数:4913

湖南大学副教授,硕士生导师,先进能源材料模拟研究中心成员

   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学者。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, Physical Review B,Journal of Chemical Physics,Journal of Physical Chemistry, Journal of Power Sources, Acta Materialia等上发表论文30余篇, 论文引近800次,H因子14。


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》等。


先进能源材料模拟研究中心

  本中心由胡望宇教授和中组部“千人计划”高飞教授组建,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

交换访问学者

工作履历


2006.3-2006.6美国加州大学Irvine 分校,天文与物理系访问学者
2007.3-2007.6美国加州大学Irvine 分校,天文与物理系访问学者
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,天文与物理系访问学者
2011.1-湖南大学材料科学与工程学院 副教授


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,金属纳米团簇的结构与催化

3,合金催化

4,表面吸附与分子振动

5,燃料电池电催化理论


研究概况

主持或参加科研项目情况:

1、国家自然科学基金面上项目,51171063,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)。

2、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)

3、国家自然科学基金青年基金项目,10904034,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)。

4、教育部新教师基金,200805321058,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)。

5、国家自然科学基金面上项目,11674091,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)。

6,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”,2018YFB0704000,2018/7-2022/6,1809万,项目骨干在研) 


学术成果

33,  "A Quasi-Solid-State Flexible Fiber-Shaped Li-CO2 Battery with Low Overpotential and High Energy Efficiency",Zhou, Jingwen; Li, Xuelian ; Yang, Chao; Li, Yinchuan; Guo, Kunkun; Cheng, Jianli; Yuan, Dingwang; Song, Chenhui; Lu, Jun; Wang, Bin;Advanced Materials 31, 10, 2019.

32, “Theoretical investigations of HCOOH decomposition on ordered Cu-Pd alloy surfaces”, Dingwang Yuan, Yong Zhang, Applied Surface Science,  462, 31, 649-658,2018.

31,“On-surface synthesis of poly(p-phenylene ethynylene) molecular wires via in situ formation of carbon-carbon triple bond”,Chen-Hui Shu, Meng-Xi Liu, Ze-Qi Zha, Jin-Liang Pan, Shao-Ze Zhang, Yu-Li Xie, Jian-Le Chen, Ding-Wang Yuan, Xiao-Hui Qiu & Pei-Nian Liu,Nature Communications,9, 2322,2018.

 30,“Effects of solute concentration on the stacking fault energy in copper alloys at finite temperatures”,Q.Q. Shao,  L.H. Liu, T.W. Fan, D.W. Yuan, J.H. Chen, Journal of Alloys and   Compounds, 726, 601-607, 2017. 

 29,“Synergistic Effect of Alloying Atoms on Intrinsic Stacking-Fault Energy in Austenitic Steels”, Ling-Hong Liu,Tou-Wen Fan,Cui-Lan Wu,Pan Xie,Ding-Wang Yuan, Jiang-Hua chen,Acta Metallurgica Sinica (English   Letters), 30, 272-279, 2017.28, “Probing Intermolecular Coupled Vibrations between Two Molecules”, Zhumin Han (韩竹敏),Gregory Czap, Chen Xu (徐晨), Chi-lun Chiang (蔣季倫), Dingwang Yuan (袁定旺), Ruqian Wu, and W. Ho, Physical Review Letters, 118, 036801, 2017.

 27,“Selective Dehydrogenation of HCOOH on Zn-decorated Pd(111) Surface Studied   by First-principles    Calculations” Dingwang Yuan, Jiayuan Li, Linghong Liu, Catal. Lett. 146,2348-2356, 2016.

26, “Quantitative Understanding of van Der Waals Interactions by Analyzing the Adsorption Structure and Low-Frequency Vibrational Modes of Single Benzene Molecules on Silver” , Dingwang Yuan, Z. Han, G. Czap, C. L. Chiang, C. Xu, W. Ho*, and R. Wu*, J. Phys. Chem. Lett. 7, 2228-2233, 2016.

25,  “Application of the Peierls–Nabarro Model to Symmetric Tilt Low-Angle Grain Boundary with Full <a>  Dislocation in Pure Magnesium ”, T. W. Fan, X. B. Yang, J. H. Chen,  L. H.  Liu, D. W. Yuan, Y. Zhang, C.  L.Wu, Acta Metallurgica Sinica (English Letters) 29 1053–1063, 2016. 

24, “Alloying Effects on the Phase Stability and Mechanical Properties of Doped Cu-Sn IMCs: A First-Principle Study”, Y. Zhang, Dingwang Yuan, J.-H. Chen*, G. Zeng, T.-W. Fan, Z.-R. Liu, C.-L. Wu, and L.-H. Liu, J. Electron. Mater. 45, 4018 (2016).

23, “Ullmann Reaction of Aryl Chlorides on Various Surfaces and the Application in Stepwise Growth of 2D Covalent Organic Frameworks”, K.J. Shi, D.W. Yuan, C.X. Wang, C.H. Shu, D.Y. Li, Z.L. Shi, et al., Org. Lett. 18 (2016) 1282–1285.

22, “Rotational Spectromicroscopy: Imaging the Orbital Interaction between Molecular Hydrogen and an Adsorbed Molecule”, Shaowei Li, Dingwang Yuan, Arthur Yu, Gregory Czap, Ruqian Wu*, Wilson Ho*,  Physical Review Letters, 114, 20610, 2015.

21, “The possibilities to lower the stacking fault energies of aluminum materials investigated by first-principles energy calculations”, L.H. Liu,J.H. Chen*,T.W. Fan, Z.R. Liu,Y. Zhang, Dingwang Yuan, Computational Materials Science, 108, 136-146, 2015.

20, “Fine precipitation scenarios of AlZnMg(Cu) alloys revealed by advanced atomic-resolution electron microscopy study Part I: Structure determination of the precipitates in AlZnMg(Cu) alloys”, Materials Characterization, J.Z. Liu, J.H. Chen, D.W. Yuan, C.L. Wu, J. Zhu, Z.Y. Cheng ,99 (2015),,277-286

19, “Structure and catalytic activity of   bimetallic clusters AunPdm(n+m=7)  on  graphene by  first-principles studies”, D. W. Yuan, and Z. R. Liu,  Physics Letters A 378 (2014) 408-415.

18, “Double-atomic-wall-based dynamic precipitates of the early-stage S-phase in AlCuMg alloys”, S.B. Wang, J.H. Chen, M.J. Yin, Z.R. Liu, D.W. Yuan, J.Z. Liu, C.H. Liu, C.L. Wu, Acta Materialia 60 (2012) 6573.

17,“First-principles study of nitrogen-doped CuAlO2”, Y, Xu, Z, M Ao, D. W. Yuan, Physics   Letters A 376, 2613-2616(2012).

16, “First-principles investigations of O2 dissociation on low-coordinated Pd ensembles over stepped Au surfaces”, D. W. Yuan, Z.R. Liu, Y. Xu, Physics Letters A 376 (2012) 3432-3438.

15, “Atomic ensemble effects on formic acid oxidation on PdAu electrode studied by first-principles calculations”, D. W. Yuan and Z. R. Liu, J. Power Source, 224 (2013) 241-249.

14, “The structure and the properties of S-phase in AlCuMg alloys” Z. R. Liu, J. H. Chen, S. B. Wang, D. W. Yuan, M. J. Yin, C. L. Wu,  Acta  Materialia 59 (2011) 7396-7405.

13, “Catalytic activity of  Pd ensembles incorporated into Au nanocluster for CO oxidation: A first-principles study”, D. W. Yuan and Z. R. Liu, Physics Letters A 375, 2405(2011).

12, “Catalytic activitay of Pd ensembles over Au(111) surface for  CO oxidation: A first-principles study”, D.W. Yuan, Z. R. Liu, and J. H. Chen, J. Chem. Phys. 134, 054704(2011).

11, “Peculiar distribution of Pd onAu nanocluster: First-principles studies”, D.W.Yuan, XinGao Gong, and Ruqian Wu, Phys. Rev. B 78, 035441(2008).

10 “Origin of high activity and selectivity of PdAu(001) bimetallic surfaces toward vinyl acetate synthesis”, D.W.Yuan, XinGao Gong, and Ruqian Wu, J. Phys. Chem. C 112, 1539(2008).

9, “First-principles prediction of enhanced magnetic anisotropy in FeCo alloys”, Dangxin Wu, Qiming Zhang, J. Ping Liu, Dingwang Yuan, and Ruqian Wu, Appl. Phys. Lett. 92, 052503(2008).

8, “Decomposition pathways of methanol on the PtAu(111) bimetallic surface: A first-principles study” D.W.Yuan, XinGao Gong, and Ruqian Wu, J.Chem. Phys. 128, 064706(2008).

7, “Ensemble effects on ethylene dehydrogenation on PdAu(001) surfaces investigated with first-principles calculations and nudged-elastic-band simulations”, D.W.Yuan,  XinGao Gong, and Ruqian Wu, Phys. Rev. B, 75, 233401 (2007). 

6, “Atomic configurations of Pd atoms in PdAu(111) bimetallic surfaces investigated using the first-principles pseudopotential plane wave approach”, D.W.Yuan, XinGao Gong, and Ruqian Wu, Phys Rev. B 75, 085428 (2007).

5, “Ab initio studies on the reaction of O2 with Ban (n=2,5) clusters”, S.F. Li, X. L. Xue, G. Chen, D. W. Yuan, Y. Jia, and X. G. Gong, J. Chem. Phys. 124, 224711 (2006).

4, “Magnetic and hyperfine properties of Fe8 molecule”, D. W. Yuan, Zhi Zeng, J Magn. Magn. Mater,301, 265(2006).

3, “Optical spectrum of a spin-split two-dimenstional electron gas”, D.W. Yuan, W. Xu, Z. Zeng, F.Lu, Phys. Rev. B 72, 033320(2005).

2, "Geometric, electronic and bonding properties of AuNM(N=1-7,M=Ni, Pd, Pt) clusters", D.W. Yuan, Yang Wang, Zhi Zeng, J. Chem. Phys. 122, 114310(2005).

1, "Saturated adsorption of CO and coadsorption of CO and O2 on AuN- (N=2-7) clusters", D.W. Yuan, Zhi Zeng, J. Chem. Phys. 120, 6574(2004).