南方科技大学化学系王阳刚

huachuan

王阳刚，博士，南方科技大学副教授，博士生导师，广东省珠江人才计划青年拔尖人才, 深圳市海外高层次人才孔雀B类。2014年博士毕业于清华大学化学系，师从李隽教授。2014年至2018年先后在美国西北太平洋国家实验室以及德国马普Frtiz Haber研究所从事博士后研究，并于2017年获得德国洪堡学者基金资助。2018年9月起，加入南方科技大学化学系开展独立研究工作。

研究领域
1. 理论与计算催化化学
2. 分子动力学模拟
3. 表面与界面模拟


教学
1. 本科生课程：化学原理A
2. 研究生课程：催化基础与理论


学术成果查看更多
课题组主要从事理论催化化学的研究，长期应用第一性原理理论计算、分子动力学模拟以及化学动力学分析等理论方法及手段，对与化工、能源、环境相关的新型催化材料的设计、催化反应机理的研究、以及绿色催化反应过程的开发等进行了广泛的理论探索。在催化领域特别是单原子催化、动态催化等研究领域取得了很多理论与概念的创新，包括提出了动态单原子催化（DSAC）的概念，并构建了探讨单原子稳定性的热力学模型；发现了金属氧化物表面存在一种长程反对称静电作用力，对表面分子的活化起着关键作用等。
至今，王阳刚博士发表论文40余篇，其中以第一作者或通讯作者发表 Nat. Chem. (自然.化学) 1篇， Nat. Comm. (自然.通讯) 2篇，JACS(美国化学会志) 5篇， PNAS (美国科学院院志) 1篇， Angew. Chem. Int. Ed. (德国应用化学) 1 篇，Energy Environ. Sci. (能源与环境科学) 1篇，ACS Nano (美国化学会纳米杂志) 1篇以及ACS Catal. (美国化学会催化杂志) 2篇。论文总引用2500余次, h-index 25。
论文
修改阶段/投稿阶段文章
[52] Wang, H; Xia, G.-J.; Zhao, X.; Lu, H.l Dai, D.; Jiang, L.; Ma Z.*;  Wang, Y.-G.*; Wang, L. S.; Li, J.; Yang, X.  The evolution mechanism and the self-assembling 1D nano wires. (To be submitted)  
[51] Su, Y.-Q.; Xia, G.-J.; Hensen, E. J. M.; Wang, Y.-G.* Water Gas Shift Reaction on Cu/CeO2 Catalyst. (under review)  
[50] Zhang, X.#; Wang, Y.#; Gu, M.#; Wang, M.#; Zhang, Z.; Pan, W.; Jiang, Z.;  Wang, H.;  George E. Sterbinsky, G. E.; Wang, Y.-G.*;  Feng,  Z.*; Liang,  Y.*; Li, J.; Dai, H.*.Molecular engineering of dispersed electrocatalysts on carbon nanotubes for selective CO2 reduction.  Nat. Ener., revision submitted.
2020年
[49] Wu, X.-K.; Xia, G.-J.; Huang, Z.; Rai, D. K.; Zhao, H.; Zhang, J.*; Yun, J.; Wang, Y.-G.* Mechanistic Insight into the Catalytically Active Phase of CO2 Hydrogenation on Cu/ZnO Catalyst. Appl. Suf. Sci.,   (accepted).
[48] Wei, X.#; Liu, J.#; Xia, G.#; Chruma, J. J.; Wu, W.; Yang, C.*; Wang, Y.-G.*; Huang, Z.-F.*. Enantioselective photoinduced cyclodimerization of a prochiral anthracene derivative adsorbed on helical metal nanostructures. Nat. Chem., 2020, doi: 10.1038/s41557-020-0453-0.
[47] Han, S. B.#; Xi, G.#; Cai, C.#; Wang. Y.-G.*; Gu, M.*; Li, J. Gas-assisted Transformation of Gold from fcc to the Metastable 4H Phase. Nat. Commun., 2020, 11，552.
[46] Cao, H.; Xia, G.-J.; Chen, J.-W.; Yan, H.-M.; Huang, Z.;  Wang, Y.-G.*  Mechanistic Insight into the Oxygen Reduction Reaction on Mn-N4/C Single Atom Catalyst: the Role of the Solvent Environment.  J. Phys. Chem. C,  2020, 124, 7287.
[45] Wang, J.#; You, R.#; Zhao, C.#; Zhang, W.; Liu, W.; Fu, X.-P.; Li, Y.; Zhou, F.; Zheng, X.; Xu, Q.; Yao, T.; Jia, C.-J.; Wang, Y.-G.*; Huang, W.*; Wu, Y.* N-coordinated Dual-metal Single Site Catalyst for Low-temperature CO oxidation.  ACS. Catal.,  2020, 10, 2754-2761.
[44] Baskaran, S; Xu, C.-Q.*；Wang, Y.-G.;  Garzón, I. L.; Li, J*. Catalytic Mechanism and Bonding Analyses of Au–Pd Single Atom Alloy (SAA): CO Oxidation Reaction. Sci. Chi. Mater., 2020, doi: 10.1007/s40843-019-1257-x
[43] Mazheika, A.; Wang, Y.-G.; Valero, R.; Ghiringhelli, L. M.; Illas, F.;  Levchenko, S. V.;  Scheffler, M.  Ab initio data-analytics study of carbon-dioixde activation on semiconductor oxide surfaces. ACS Catal. 2020 (revision submitted)


2019年
[42] Ma, L.; Zhang, W.; Wang, Y.-G.; Chen, X.; Yu, W.; Sun, K.; Sun, H.; Li, J. H.*; Schwank, J. W*. Catalytic Performance and Reaction Mechanism of NO Oxidation over Co3O4 Catalysts. Appl. Catal. B: Environ., 2019, https://doi.org/10.1016/j.apcatb.2019.118371.
[41] Wang, R.#; Xia, G.#; Zhong, W.; Chen, L.; Chen, L.; Wang, Y.-G.*; Min, Y.*; Li, K*. Direct transformation of lignin into fluorescenece-switchable graphene quantum dots and their application in ultrasensitive profiling of physiological oxidant. Green Chem., 2019, 21, 3343.
[40] Huang, L.#, Zhang, W.#; Li, P.*; Song, X.; Sheng, H.; Du, Y.; Wang, Y.-G.*; Wu, Y.; Hong, X.; Ding, Y.; Yuan, X.; Zhu, M*. Exposing Cu-rich {110} active facets in PtCu nanostars for boosting electrochemical performance toward multiple liquid fuels electrooxidation. Nano Res., 2019, 12, 1147.
[39] Xing, D.-H.; Xu, C.-Q.; Wang, Y.-G.*; Li, J*. Heterogeneous Single Cluster Catalysts for Selective Semi-Hydrogenation of Acetylene with Graphdiyne-Supported Triatomic Clusters. J. Phys. Chem. C, 2019, 123, 10494.
[38] Liu, J.-C.; Tang, Y.; Wang, Y.-G.; Zhang, T. Li, J*. Theoretical Understanding of the Stability of Single-Atom Catalysts. Nat. Sci. Review, 2018, 5, 638.
加入南科大之前发表的文章：
[37] Liu J.-C.; Ma, X.-L.; Li, Y.; Wang, Y.-G.; Xiao, H.; Li, J.* Heterogeneous Fe3 Single-cluster Catalyst for Ammonia Synthesis via an Associative Mechanism. Nat. Comm., 2018, 9. 1610.
[36] He Y.; Liu J.-C.; Luo, L.; Wang, Y.-G.; Zhu, J.; Du, Y.; Li, J.*; Mao, S. X.*; Wang, C.* Size-Dependent Dynamic Structures of Supported Gold Nanoparticles in CO Oxidation Reaction Condition.  Pro. Nat. Aca. Sci., 2018, 115, 7700.
[35] Cantu D. C.; Padmaperum A. B.; Nguyena M.-T.; Akhade, S. A.; Yoon, Y.; Wang, Y.-G.; Lee, M.-S.; Glezakou, V.-A.; Rousseau, R.*; Lilga, M. A.* Combined Experimental and Theoretical Study on the Activity and Selectivity of the Electrocatalytic Hydrogenation of Aldehydes. ACS Catal., 2018, 8, 7645.
[34] Zhang W.; Wang, Y.-G.; Ding, Y.*; Yin, J.; Zhang P. Two-dimensional GeAsSe with High and Unidirectional Conductivity. Nanoscale, 2018, 10, 15998.
[33] Yin, J.*; Wu B.; Wang, Y.-G.; Li, Z.; Yao, Y.; Jiang, Y.; Ding Y.* Novel Elastic, Lattice Dynamics and Thermodynamic Properties of Metallic Single-layer Transition Metal Phosphides: 2H-M 2P (Mo2P, W2P, Nb2P and Ta2P). J. Phys.: Condens. Matter. , 2018, 30, 135701.
[32] Han, Y.#; Wang, Y.-G.#; Xu, R.; Chen, W.; Zheng, L.; Han, A.; Zhu, Y.; Zhang, J. ; Zhang, H.; Luo, J.; Chen, C; Peng, Q.; Wang, D.-S.*; Li, Y.-D.* Electronic Structure Engineering to Boost Oxygen Reduction Activity by Controlling the Coordination of Central Metal. Energy Environ. Sci., 2018, 11, 2348.
[31] Wang, Z.-T.#; Wang, Y.-G.#; Mu, R.-T.;# Yoon, Y.; Dahal, A. P.; Schenter, G. K.; Lyubinetsky, I. Y.;* Glezakou, V.-A.; Rousseau, R.;*Dohnalek, Z.* Probing Equilibrium of Molecular and Deprotonated Water on TiO2(110). Pro. Nat. Aca. Sci., 2017, 114, 1801.
[30] Xu, C.-Q.; Lee, M.-S.*; Wang, Y.-G.*; Cantu, D.; Li, J.*; Gleakzou, V.-A.; Rousseau, R. Structural Rearrangement of Au–Pd Nanoparticles under Reaction Conditions: An ab Initio Molecular Dynamics Study. ACS. Nano., 2017, 11, 1649.  
[29] Zhang, M.-L.#; Wang Y.-G.#; Chen, W.-X.#; Dong, J.-C.; Zheng, L.-R.; Wan, J.; Tian, S.; Cheong, W.-C.; Wang, D.-S.*; Li, Y.-D*. Metal (Hydr)oxides@Polymer Core–Shell Strategy to Metal Single-Atom Materials. J. Am. Chem. Soc., 2017, 139, 10976.  
[28] Chen, Y.-J.#; Ji, S.-F.#; Wang, Y.-G.#; Dong, J-C.; Chen, W-.X.; Zhang, L.-R.; Wang, D.-S.*; Zhuang, Z.-B.; Li, Y.-D*. Isolated Single-Atom Iron Anchored on N-Doped Porous Carbon as Efficient Electrocatalyst for Oxygen Reduction Reaction. Angew. Chem. Int. Ed., 2017, 129, 1.
[27] Han, Y.-H.#; Wang, Y.-G.#; Chen, W.-X.#; Xu, R.-R.; Zheng, L.-R.; Zhang, J.; Luo, J.; et al. Hollow N-Doped Carbon Spheres with Isolated Cobalt Single Atomic Sites: Superior Electrocatalysts for Oxygen Reduction. J. Am. Chem. Soc., 2017, 139, 1726.  
[26] Liu, J.-C.; Wang, Y.-G.*; Li, J*. Toward Rational Design of Oxide-Supported Single-Atom Catalysts: Atomic Dispersion of Gold on Ceria. J. Am. Chem. Soc., 2017,139, 6190.  
[25] Han, Z.-K.; Wang, Y.-G.*; Gao, Y*. Catalytic Role of Vacancy Diffusion in Ceria Supported Gold Catalyst. Chem. Comm., 2017, 53, 9125-9128.
[24] He, M.; Zhang, J.*; Sun, X.-L.; Chen, B.-H.; Wang, Y.-G*. Density Functional Theory Studies on the Skeletal Isomerization of 1-Butene Catalyzed by ZSM-23 and ZSM-48 Zeolites. RSC Adv., 2017, 7, 9251.
[23] Tang, Y.; Wang, Y.-G.*; Liang, J.-X.; Li, J*. Investigation of Water Adsorption and Dissociation on Au1/CeO2 Single-Atom Catalysts using Density Functional Theory. Chin. J. Catal., 2017, 38, 1558.
[22] Tang, Y.; Wang, Y.-G.*; Li, J*. Theoretical Investigations of Pt1@CeO2 Single-Atom Catalyst for CO Oxidation. J. Phys. Chem. C, 2017, 121, 11281.
[21] Su, Y.; Han, Z.-K.; Zhang, L.; Wang, W. Z.; Duan, M. Y.; Li, X. M.; Zheng, Y. L.; Wang, Y.-G.; Lei, X. L. Surface Hydrogen Bonds Assisted Meso-porous WO3 Photocatalysts for High Selective Oxidation of Benzylalcohol to Benzylaldehyde. Appl. Catal. B: Environ., 2017, 217, 108.
[20] Dagle V. B.; Dagle, R.*; Kovarik, Li.; Genc, A.; Wang, Y.-G.; Bowden, M.; et al. Steam Reforming of Hydrocarbons from Biomass-Derived Syngas over MgAl2O4-supported Transition Metals and Bimetallic IrNi Catalysts. Appl. Catal. B: Environ., 2016, 184, 142.
[19] Wang, Y.-G.; Cantu, D.; Lee, M.-S.; Li, J.; Glezakou, V.-A.; Rousseau, R*. CO Oxidation on Au/TiO2: Condition-Dependent Active Sites and Mechanistic Pathways. J. Am. Chem. Soc., 2016, 138, 10467.
[18] Wang, Y.-G.; Yang, X.; Li, J*. Theoretical Studies of CO Oxidation with Lattice Oxygen on Co3O4 Surfaces. Chi. J. Catal., 2016, 37, 193.
[17] He, M.; Zhang, J.*; Sun, X.-L.; Chen, B.-H.; Wang, Y.-G*. Theoretical Study on Methane Oxidation Catalyzed by Fe/ZSM-5: The Significant Role of Water on Binuclear Iron Active Sites. J Phys. Chem. C, 2016, 120, 27422.
[16] Liu J.-C.; Tang, Y.; Chang, C.-R.*; Wang, Y.-G.*; Li, J.* Mechanistic Insights into Propene Epoxidation with O2–H2O Mixture on Au7/α-Al2O3: A Hydroproxyl Pathway from ab Initio Molecular Dynamics Simulations. ACS Catal., 2016, 6, 2525.  
[15] Cantu, D.; Wang, Y-G.; Yoon, Y.; Glezakou, V.-A.; Rousseau, R.*; Weber, R. S*. Heterogeneous Catalysis in Complex, Condensed Reaction Media. Catal. Today, 2016, 289, 231.
[14] Wang, Y.-G.; Mei, D.-H.; Li, J.*; Rousseau, R*. Dynamic Formation of Single-Atom Catalytic Active Sites on Ceria-supported Gold Nanoparticles. Nat. Comm., 2015, 6. 6511.
[13] Yoon, Y.; Wang, Y.-G.; Rousseau, R; Glezakou, V.A*. Impact of Nonadiabatic Charge Transfer on the Rate of Redox Chemistry of Carbon Oxides on Rutile TiO2(110) Surface. ACS Catal., 2015, 5, 1764.
[12] Xiao, B.; Niu, Z.; Wang, Y.-G.; Jia, W.; Zhang, L.; Wang, D.; Fu, Y.; Zeng, J.; He, W.; Wu, K.; Li, J.; Yang, J.-L.; Liu, L.; Li, Y.-D*. Copper Nanocrystal Plane Effect on Stereoselectivity of Catalytic Deoxygenation of Aromatic Epoxides. J. Am. Chem. Soc., 2015, 137, 3791.
[11] Qiao, B.; Liu J.; Wang, Y.-G.; Lin, Q.-Q.; Liu, X.-Y.; Wang, A.-Q.; Li, J.*; Zhang, T.*; Liu, J.-Y*. Highly Efficient Catalysis of Preferential Oxidation of CO inH2-rich Stream by Gold Single-atom Catalysts. ACS Catal. 2015, 5, 6249.
[10] Cai, Q.; Wang, J.-G.*; Wang, Y.-G.; Mei, D*. Mechanistic Insights into the Structure Dependent Selectivity of Catalytic Furfural Conversion on Platinum Catalysts. AIChE J. , 2015, 61, 3812.
[9] Wang, Y.-G.; Yang, X.-F.; Hu, L.-H.; Li, Y.-D.; Li, J*. Theoretical Study of the Crystal Plane Effect and Ion-Pair Active Center for C–H Bond Activation by Co3O4 Nanocrystals. Chin. J. Catal., 2014, 35, 462.
[8] Wang, Y.-G.; Yoon, Y.; Glezakou, V.-A.;Li, J .*; Rousseau, R.* The Role of Reducible Oxide/Metal Cluster Charge Transfer: New Insights on The Catalytic Mechanism of CO Oxidation on Au/TiO2 from Ab Initio Molecular Dynamics. J. Am. Chem. Soc., 2013, 135,10673.
[7] Wang, Y.-G.; Mei, D.; Rousseau, R.*; Li, J*. DFT+U Study on the Localized Electronic States and Their Potential Role During H2O Dissociation and CO Oxidation Processes on CeO2(111) Surface. J. Phys. Chem. C, 2013, 117,23082.
[6] Xiang, G.#; Wang, Y. -G.#; Li, J.*; Zhuang, J.; Wang, X. Surface-specific Interaction by Structure-match Confine#d Pure high-energy Facet of Unstable TiO2(B) Polymorph. Sci. Rep., 2013, 3, 1411.
[5] Liu, L.; Zhuang, Z.; Xie, T.; Wang, Y.-G.; Li, J.; Peng, Q.; Li, Y.-D*. Shape Control of CdSe Nanocrystals with Zinc Blende Structure. J. Am. Chem. Soc., 2009, 131, 16423.
[4] Xiang, G.; Wang, Y. -G.; Wu, D.; Li, T.; He, J.; Li, J.; Wang, X*. Size‐Dependent Surface Activity of Rutile and Anatase TiO2Nanocrystals: Facile Surface Modification and Enhanced Photocatalytic Performance. Chem-Eur. J., 2012, 18, 475 9.
[3] Zhang, P.-X.; Wang, Y.-G.; Huang, Y.-Q.; Zhang, T.; Wu, G.-S.; Li, J*. Density Functional Theory Investigations on the Catalytic Mechanisms of Hydrazine Decompositions on Ir (111). Catal. Today, 2011,165, 80.
[2] Chang, C.-R.; Wang, Y.-G.; Li, J*. Theoretical Investigations of the Catalytic Role of Water in Propene Epoxidation on Gold Nanoclusters: A Hydroperoxyl-mediated Pathway. Nano Res., 2011, 4, 131.
[1] Wang, D.; Ma, X.; Wang, Y.-G.; Wang, L.; Wang, Z.; Zheng, W.; et al. Shape Control of CoO and LiCoO2Nanocrystals. Nano Res., 2010, 3, 1.