论文著作：
(71) C Shi, J Zhou, MA Boda, K Zhao, Z Yang, D Yuan, Z Yi, Boosting hydrogen production from alkaline water splitting via electrochemical active surface reconstruction of transition metal sulfide electrocatalysts, Journal of Materials Chemistry A ,2025,13 (6), 4538-4549.
(70) J Zhou, X Chen, X Jiang, Z Tian, W Hu, B Huang, D Yuan, Machine-learning-accelerated screening of Heusler alloys for nitrogen reduction reaction with graph neural network, Applied Surface Science, 2024, 669, 160519
(69) Y Fu, Q Xiao, D Yuan, W Hu, B Huang, Atomic Simulation of Phosphorus Segregation in Nickel Grain Boundaries and Its Impact on Deformation Mechanisms, Vacuum, 2024, 113363.
(68) S Ning, H Chen, D Yuan, W Hu, B Huang, Development of a genetic algorithm based interatomic potential and application in thermal conductivity study of ThO2 grain boundaries, Journal of Nuclear Materials 2024, 594, 155035
(67) Y Zhou, K Zhao, C Shi, H Ma, D Yuan, Z Yi, Efficient Hydrogen Evolution Electrocatalyst: MoN/Ni3N/NF Coupled with Methanol Oxidation Reaction for Formate Production in Alkaline Media, Journal of The Electrochemical Society 2024, 171 (5), 056506.
(66) P Huang, Q Xiao, W Hu, B Huang, D Yuan, Atomistic Simulation Study of Grain Boundary Segregation and Grain Boundary Migration in Ni-Cr Alloys, Metals, 2024, 14, 454.
(65）Xianxian Zhang, Jianfeng Tang, Xingming Zhang, Liang Wang, Dingwang Yuan, Huiqiu Deng, Lei Deng， Preferential Segregation of Gold at Symmetrical Tilt Grain Boundaries of Platinum: An Atomic-Scale Quantitative Understanding， Physical Chemistry Chemical Physics， 2024.
(64) Yang Zhou, Jing Zhou, Muzaffar Ahmad Boda, Kunfeng Zhao, Haojie Ma, Chenhao Shi, Dingwang Yuan, Zhiguo Yi, Constructing interface structure of Mo5N6/Ni3N/Ni/NF for efficient and stable electrocatalytic hydrogen evolution under alkaline conditions, Sustainable Energy & Fuels, 2024.
(63) Beibei Liu, Long Guo, Yangchun Chen, Xiaofan Li, Kun Wang, Huiqiu Deng, Wangyu Hu, Shifang Xiao, Dingwang Yuan, Role of micro-alloying element in dynamic deformation of Mg-Y alloys, International Journal of Mechanical Sciences, 2024, 269,109057.
(62) Xiayong Chen, Jing Zhou, Wangyu Hu, Bowen Huang, Dingwang Yuan, Highly efficient Ru-based Heusler alloys for nitrogen reduction reaction: Breaking scaling relations and regulating potential determining steps, Applied Surface Science,2024, 655,159686.
(61) Qixin Xiao, Pengwei Huang, Wwagyu Hu, Bowen Huang, Xiaofan Li, Dingwang Yuan, Effects of P Segregation on Deformation Mechanism in Ni-P Nanocrystalline by Atomic Simulations, Materials Today Communications, 2024, 38,10776.
(60) Hongjian Chen, Dingwang Yuan, Huayun Geng, Wangyu Hu, Bowen Huang, Development of a machine-learning interatomic potential for uranium under the moment tensor potential framework,Computational Materials Science, 2023, 229, 112376.
(59) Wei Peng, Jing Zhou, Ying-Rui Lu, Ming Peng, Dingwang Yuan, Ting-Shan Chan, Yongwen Tan Palladium metallene confined on MXene with increased hydroxyl binding strength for highly efficient ethanol electrooxidation, Proceedings of the National Academy of Sciences, 2023,250, 108330.
(58）Beibei Liu, Yangchun Chen, Long Guo, Xiaofan Li, Kun Wang, Huiqiu Deng, Zean Tian, Wangyu Hu, Shifang Xiao, Dingwang Yuan， Phase transition in yttrium under shock compression by atomistic simulations，International Journal of Mechanical Sciences， 2023，250， 108330.
(57) Jiachao Shen, Chenghui Luo, Shanshan Qiao, Yuqing Chen, Yanhong Tang, Jieqiong Xu, Kaixing Fu, Dingwang Yuan, Haifang Tang, Hao Zhang, Chengbin Liu, Single-Atom Cu Channel and N-Vacancy Engineering Enables Efficient Charge Separation and Transfer between C3N4 Interlayers for Boosting Photocatalytic Hydrogen Production, ACS Catalysis, 2023, 13, 6280-6288.
(56) Jing Zhou, Xiayong Chen, Meng Guo, Wangyu Hu, Bowen Huang, Dingwang Yuan, Enhanced Catalytic Activity of Bimetallic Ordered Catalysts for Nitrogen Reduction Reaction by Perturbation of Scaling Relations, ACS Catalysis, 2023, 13, 2190-2201.
(55) Shanshan Qiao, Yuqing Chen, Yanhong Tang, Jili Yuan, Jiachao Shen, Danyu Zhang, Yi Du, Ziru Li, Dingwang Yuan, Haifang Tang, Chengbin Liu, Oxygen vacancy–rich Cu2O@ Cu with a hydrophobic microenvironment for highly selective C-C coupling to generate C2H4, Chemical Engineering Journal, 2023, 454, 140321.
(54) Y Zhang, D Yuan, L Ma, B Huang, X Li, H Deng, S Xiao, W Hu, Crack growth in zirconium single crystal under cyclic loading: A molecular dynamics simulation,Physics Letters A 2022,455, 128506.
(53) Beibei Liu, Zhiyong Jian, Long Guo, Xiaofan Li, Kun Wang, Huiqiu Deng, Wangyu Hu, Shifang Xiao, Dingwang Yuan, Effect of crystallographic orientations on shock-induced plasticity for CoCrFeMnNi high-entropy alloy, International Journal of Mechanical Sciences, 2022，226，107373.
(52) Lijie Zhong, Xingming Zhang, Liang Wang, Dingwang Yuan, Huiqiu Deng, Jianfeng Tang and Lei Deng, Synergistically engineering of shell thickness and core ordering to boost the oxygen reduction performance, Physical Chemistry Chemical Physics 2022.
(51) Li Cai, Jing Zhou, Xiayong Chen, Bowen Huang, Wangyu Hu, Dingwang Yuan, Pt-based intermetallic compounds with tunable activity and selectivity toward hydrogen production from formic acid, Applied Surface Science, 2022.
(50) S Li, G Czap, J Li, Y Zhang, A Yu, D Yuan, H Kimura, R Wu, W Ho, Confinement-Induced Catalytic Dissociation of Hydrogen Molecules in a Scanning Tunneling Microscope, J. Am. Chem. Soc. 2022,.
(49) T Xie, J Zhou, L Cai, W Hu, B Huang, D Yuan*, Synergistic Effects of Crystal Phase and Strain for N2 Dissociation on Ru (0001) Surfaces with Multilayered Hexagonal Close-Packed Structures, ACS Omega 2022, 7 (5), 4492–4500.
(48) Zhou, Jing and Yuan , Dingwang* and Huang, Bowen* and Xie, Tuanping and Cai, Li and Hu, Wangyu; Highly effective Ru-based Heusler alloy catalysts for N2 activation: A theoretical study; Applied Surface Science, 2022, 151658.
(47) L Liu, Q Shao, T Fan, D Yuan, J Chen, The precipitation competition of η-series precipitates and δ'precipitates in Li-containing Al-Zn-Mg-Cu alloys, Computational Materials Science 2021, 198, 110707.
(46) Y Zhang, Y Yang, C Huang, H Fan, D Yuan, WB Luo, A Hu, Q Tang, Understanding the Effect of I/N Dual-Doped Hard Carbon for High Performance K-Ion Storage, Electrochimica Acta, 2021, 139146
(45) H Wan, Z Liu, G Liu, S Yi, F Gao, H Deng, D Yuan, W Hu, A Strategy to Improve the Electrochemical Performance of Ni-Rich Positive Electrodes: Na/F-Co-Doped LiNi0. 6Mn0. 2Co0. 2O2, Chinese Physics B, 2021
(44) D Yuan, L Cai, T Xie, H Liao, W Hu, Selective hydrogenation of acetylene on Cu–Pd intermetallic compounds and Pd atoms substituted Cu (111) surfaces, Physical Chemistry Chemical Physics 2021, 23 (14), 8653-8660.
(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) 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 of Poly (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 Mechanical Properties 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 Adsorption Structure 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-Angle Grain 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 Exchange Potential. 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 by First-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-Resolution Electron 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 Hydrogen and 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 Functional Theory 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 sources 2013, 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 A 2012, 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 A 2011, 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 Letters 2008, 92 (5), 052503.
(7) Yuan, D.; Gong, X.; Wu, R. Ensemble Effects on Ethylene Dehydrogenation on PdAu (001) Surfaces Investigated with First-Principles Calculations and Nudged-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 physics 2006, 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 physics 2005, 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.
袁定旺
湖南省
研究领域：
新材料,精细化工
研究方向：
1. 催化剂理性设计，2. 高通量计算, 3, 机器学习，4. 材料腐蚀与氧化。
所在单位：
湖南大学
