袁定旺，男，博士，湖南大學材料科學與工程學院教授、博士生導
基本介紹
- 中文名：袁定旺
- 畢業院校：中國科學院固體物理研究所
- 學位/學歷：博士
- 專業方向：材料科學與工程學
- 任職院校：湖南大學
人物經歷,教育經歷,工作經歷,學術兼職,研究領域,研究概況,學術成果,
人物經歷
教育經歷
1996.9-2000.7 湖南師範大學物理系 物理學學士
2000.9-2005.6 中國科學院固體物理研究所 凝聚態物理學博士
2004.8-2004.11 澳大利亞國立大學天文物理系交換訪問學者
工作經歷
2006.3-2006.6 美國加州大學Irvine 分校，天文與物理系 訪問學者
2007.3-2007.6 美國加州大學Irvine 分校，天文與物理系 訪問學者
2005.8-2007.7 中國科學院理論物理研究所，交叉學科中心 博士後
2007.7-2011.1 湖南大學材料科學與工程學院 講師
2013.11-2014.11 美國加州大學Irvine 分校，天文與物理系 訪問學者
2011.1- 湖南大學材料科學與工程學院 副教授
2019- 湖南大學材料科學與工程學院 教授
學術兼職
Journal of Physical Chemistry, Journal of Chemical Physics, Journal of Materials Chemistry 等多種國際刊物審稿人。
研究領域
1，功能與結構材料的第一性原理計算
2，合金/納米異相催化理論
3，表面吸附與分子振動
4，燃料電池等電催化劑理性設計
研究概況
主持或參加科研項目情況：
1、國家自然科學基金面上項目，51171063，AlMgSiCu合金中複雜共生相得結構演變及與其性能的關係研究，2012/01-2015/12，70萬，參與（已結題）。
2、國家重點基礎研究發展計畫（“973”計畫）子課題，2009CB623704，高性能輕質合金中多相複雜體系原子尺度表征與材料強韌化調控，2009/01-2013/12，291萬元，參加（已結題）。
3、國家自然科學基金青年基金項目，10904034，金基二元團簇結構及性質的理論研究，2009/1-2011/12，20萬元，主持，（已結題）。
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（已結題）。
5、國家自然科學基金面上項目，11674091，貴金屬合金的表面原子成分及幾何分布調控分子脫氫機理的理論研究、2017/1-2020/12，70萬，主持（在研）。
7, 國家重點研發計畫《材料基因工程關鍵技術與支撐平台》專項“高通量多尺度材料模擬與性能最佳化設計平台”，2018YFB0704000,2018/7-2022/6，1809萬，項目骨幹（在研）。
8, ，國家自然科學基金面上項目，12074113， 基於高通量計算的金屬間化合物催化氮氣還原制氨的機理研究，2021/1-2024/12，62萬，主持（在研）。
學術成果
(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, and Ruqian 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 Low Overpotential and High Energy Efficiency. Advanced Materials 2019, 31 (3), 1804439.
(39) Yuan, D.; Liao, H.; Hu, W. Assessment of van Der Waals Inclusive Density Functional Theory Methods for Adsorption and Selective Dehydrogenation of Formic Acid 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 and Nitrides 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 Lattice Spacing for High-Performance Sodium-Ion Batteries. ChemSusChem 2019, 12 (17), 4046–4053.
35，“Assessment of van der Waals inclusive density functional theory methods for adsorption and selective dehydrogenation of formic acid on Pt(111) surface” ，Dingwang Yuan, Heting Liao and Wangyu Hu, Phys. Chem. Chem. Phys., 2019, https://doi.org/10.1039/C9CP03452H .
34，"Metallic‐State SnS2 Nanosheets with Expanded Lattice Spacing for High‐Performance Sodium‐Ion Batteries", Xiao Shi, Shan‐Liang Chen, Hai‐Ning Fan, Xiao‐Hua Chen, Dingwang Yuan, Qunli Tang, Aiping Hu, Wen‐Bin Luo, Hua‐Kun Liu, ChemSusChem, 2019, https://doi.org/10.1002/cssc.201901355.
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).
