湖南大學(xué)

袁定旺，湖南大學(xué)副教授，碩士生導(dǎo)師，先進(jìn)能源材料模擬研究中心成員

熱忱歡迎具有物理、材料、化學(xué)背景的本科生、碩士、博士和博士后加入本團(tuán)隊(duì)

Email:dwyuan@hnu.edu.cn

基本信息

2005年博士畢業(yè)于中國科學(xué)院固體物理研究所;2005年7月-2007年7月在中國科學(xué)院理論物理研究所，交叉科學(xué)中心從事博士后研究工作;2013年11月-2014年11月 美國加州大學(xué)爾灣分校訪問學(xué)者。主要致力于表面、納米合金體系催化材料模擬與設(shè)計(jì)，燃料電池電催化反應(yīng)理論等方面的研究，已在國際高水平雜志，如Nature Communications,Physical Review Letter, Physical Review B，Journal of Chemical Physics，Journal of Physical Chemistry, Journal of Power Sources, Acta Materialia等上發(fā)表論文30余篇, 論文引近800次，H因子14。

科研項(xiàng)目：主持國家自然科學(xué)基金,湖南省自然科學(xué)基金，教育部新教師基金等多項(xiàng)科研課題;作為項(xiàng)目骨干參與國家重點(diǎn)研發(fā)計(jì)劃《材料基因工程關(guān)鍵技術(shù)與支撐平臺(tái)》專項(xiàng)“高通量多尺度材料模擬與性能優(yōu)化設(shè)計(jì)平臺(tái)”項(xiàng)目。

主講課程：《晶體結(jié)構(gòu)與缺陷》、《結(jié)晶化學(xué)》、《材料物理基礎(chǔ)》等。

先進(jìn)能源材料模擬研究中心

本中心由胡望宇教授和中組部“****”高飛教授組建，涉及材料、物理、信息、人工智能等前沿學(xué)科，長期致力于先進(jìn)能源材料的研究。本中心聚焦于：

先進(jìn)裂變堆和未來聚變堆先進(jìn)核能系統(tǒng)中的基礎(chǔ)科學(xué)和關(guān)鍵技術(shù)問題

先進(jìn)武器系統(tǒng)中關(guān)鍵部位材料在動(dòng)態(tài)載荷下的響應(yīng)行為

新型高能量密度電池核心材料的設(shè)計(jì)與性能預(yù)測

材料基因工程

本中心與美國密歇根大學(xué)、普度大學(xué)、中國科學(xué)院(等離子體所，近代物理所等)、中國工程物理研究院、中國原子能科學(xué)研究院、北京大學(xué)、天津大學(xué)等國內(nèi)外知名研究機(jī)構(gòu)密切合作，建立了研究生聯(lián)合培養(yǎng)機(jī)制。畢業(yè)生就職于IT行業(yè)、科研院所、高等院校等。

教育背景

1996.9-2000.7湖南師范大學(xué)物理系物理學(xué)學(xué)士

2000.9-2005.6中國科學(xué)院固體物理研究所凝聚態(tài)物理學(xué)博士

2004.8-2004.11 澳大利亞國立大學(xué)天文物理系交換訪問學(xué)者

工作履歷

2006.3-2006.6美國加州大學(xué)Irvine 分校，天文與物理系訪問學(xué)者

2007.3-2007.6美國加州大學(xué)Irvine 分校，天文與物理系訪問學(xué)者

2005.8-2007.7中國科學(xué)院理論物理研究所，交叉學(xué)科中心博士后

2007.7-2011.1湖南大學(xué)材料科學(xué)與工程學(xué)院講師

2013.11-2014.11美國加州大學(xué)Irvine 分校，天文與物理系訪問學(xué)者

2011.1-湖南大學(xué)材料科學(xué)與工程學(xué)院 副教授

學(xué)術(shù)兼職

Journal of Physical Chemistry, Journal of Chemical Physics, Journal of Materials Chemistry 等多種國際刊物審稿人。

研究領(lǐng)域

1，功能與結(jié)構(gòu)材料的第一性原理計(jì)算

2，金屬納米團(tuán)簇的結(jié)構(gòu)與催化

3，合金催化

4，表面吸附與分子振動(dòng)

5，燃料電池電催化理論

研究概況

主持或參加科研項(xiàng)目情況：

1、國家自然科學(xué)基金面上項(xiàng)目，51171063，AlMgSiCu合金中復(fù)雜共生相得結(jié)構(gòu)演變及與其性能的關(guān)系研究，2012/01-2015/12，70萬，參與(已結(jié)題)。

2、國家重點(diǎn)基礎(chǔ)研究發(fā)展計(jì)劃(“973”計(jì)劃)子課題，2009CB623704，高性能輕質(zhì)合金中多相復(fù)雜體系原子尺度表征與材料強(qiáng)韌化調(diào)控，2009/01-2013/12，291萬元，參加(已結(jié)題)。

3、國家自然科學(xué)基金青年基金項(xiàng)目，10904034，金基二元團(tuán)簇結(jié)構(gòu)及性質(zhì)的理論研究，2009/1-2011/12，20萬元，主持，(已結(jié)題)。

4、教育部新教師基金，200805321058，Au-Pd 二元金屬納米催化的第一性原理研究，2009/01-2011/12，3.6萬，主持(已結(jié)題)。

5、國家自然科學(xué)基金面上項(xiàng)目，11674091，貴金屬合金的表面原子成分及幾何分布調(diào)控分子脫氫機(jī)理的理論研究、2017/1-2020/12，70萬，主持(在研)。

6，湖南省自然科學(xué)基金面上項(xiàng)目，基于單金屬原子的貴金屬合金表面和負(fù)載型催化劑的理論設(shè)計(jì)及性能研究，2017.1-2019.12，5萬，主持(在研)。

7, 國家重點(diǎn)研發(fā)計(jì)劃《材料基因工程關(guān)鍵技術(shù)與支撐平臺(tái)》專項(xiàng)“高通量多尺度材料模擬與性能優(yōu)化設(shè)計(jì)平臺(tái)”，2018YFB0704000,2018/7-2022/6，1809萬，項(xiàng)目骨干(在研)。

學(xué)術(shù)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 (韓竹敏),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).