电子邮箱：znchen@fjirsm.ac.cn 

　　研究方向：理论催化、金属有机芳香化学、自由能模拟 

　　教育经历： 

　　(1) 2008.09-2012.06，厦门大学，物理化学，博士，导师：徐昕教授、傅钢教授 

　　(2) 2005.09-2008.06，厦门大学，高分子化学与物理，硕士，导师：何旭敏教授、徐昕教授 

　　(3) 2001.09-2005.06，厦门大学，材料科学与工程，学士 

　　科研与学术工作经历： 

　　(1) 2022.01-至今，中国科学院福建物质结构研究所，研究员 

　　(2) 2016.08-2021.12，中国科学院福建物质结构研究所，副研究员 

　　(3) 2013.07-2016.07，香港大学，博士后，合作导师：胡浩博士 

　　主持科研项目： 

　　(1) 2022.01-2025.12；金属氧簇的原位催化精准模拟与理论设计；国家自然科学基金面上项目；60万；主持。 

　　(2) 2020.01-2023.12；理论催化自由能动态计算新策略的发展；国家自然科学基金面上项目；66万；主持。 

　　(3) 2019.07-2022.06；基于新型组合模型方法和相空间采样策略的甲烷氧化催化材料理性设计；福建省自然科学基金面上项目；4万；主持。 

　　发表论文情况： 

　　(1) Chen, J.^#; Jin, T.^#; Jiang, Y.; Shen, T.*; Yang, M.*; Chen, Z.-N.* Toward accurate and efficient dynamic computational strategy for heterogeneous catalysis: Temperature-dependent thermodynamics and kinetics for the chemisorbed on-surface CO. Chin. Chem. Lett. 2022. DOI: 10.1016/j.ccst.2022.100055 

　　(2) Feng, C.-C.; Wang, D.; Chen, Z.-N.*; Zhuang, W.; Zhang, J.; Zhang, L.* Conjugated ligands effect for the electrocatalytic CO₂ reduction activity of Sn₆O₆ platform by experimental and theoretical studies. Carbon Capture Science & Technology 2022, 4, 100055. 

　　(3) Tan, H. Z.; Rong, S. T.; Zhao, R. R.; Cui, H. Y.*; Zhang, N. N.; Chen, Z.-N.*; Li, Z. H.; Yi, W. M.; Zhang, F. S.* Targeted conversion of model phenolics in pyrolysis bio-oils to arenes via hydrodeoxygenation over MoOx/BaO@SBA-15 catalyst. Chem. Eng. J. 2022, 438, 135577. 

　　(4) Wang, Y.^#*; Liu, X.-H.^#; Wang, R.; Cula, B.; Chen, Z.-N.*; Chen, Q.*; Koch, N.; Pinna, N.* Secondary Phosphine Oxide Functionalized Gold Clusters and Their Application in Photoelectrocatalytic Hydrogenation Reactions. J. Am. Chem. Soc. 2021, 143, 9595-9600. 

　　(5) Chen, Z.-N.^#; Shen, T.^#; Wang, Y.; Zhang, I. Y.* Accurate Description of Catalytic Selectivity: Challenges and Opportunities for the Development of Density Functional Approximations. CCS Chem. 2021, 3, 136–143. 

　　(6) Tan, H.-Z.^#; Xu, Y.-P.^#; Rong, S.; Zhao, R.; Cui, H.*; Chen, Z.-N.*; Xu, Z.-N.; Zhang, N.-N.; Guo, G.-C.* Enhanced metal-support interaction between Pd and hierarchical Nb2O5 via oxygen defects induction to promote CO oxidative coupling to dimethyl oxalate. Nanoscale 2021, 13, 18773–18779. 

　　(7) Xia, H.; Tan, H.-Z.*; Cui, H.*; Song, F.; Zhang, Y.; Zhao, R.; Chen, Z.-N.*; Yi, W.; Li, Z. Tunable selectivity of phenol hydrogenation to cyclohexane or cyclohexanol by a solvent-driven effect over a bifunctional Pd/NaY catalyst. Catal. Sci. Technol. 2021, 11, 1881-1887. 

　　(8) Shen, L.^#; Chen, Z.-N.^#; Zheng, Q.; Wu, J.; Xu, X.*; Tu, T*. Selective Transformation of Vicinal Glycols to α-Hydroxy Acetates in Water via a Dehydrogenation and Oxidization Relay Process by a Self-Supported Single-Site Iridium Catalyst. ACS Catal. 2021, 11, 12833-12839. 

　　(9) Zhang, Y. F.^#; Chen, Z.-N.^#; Su, W. P*. Rhodium(III)-catalyzed regioselective C-H nitrosation/annulation of unsymmetrical azobenzenes to synthesize benzotriazole N-oxides via a Rh-III/Rh-III redox-neutral pathway. Tetrahedron Lett. 2021, 72, 153049. 

　　(10) Wang, D.^#; Chen, Z.-N.^#; Ding, Q.-R.; Feng, C.-C.; Wang, S.-T.; Zhuang, W.*; Zhang, L.* Rational Preparation of Atomically Precise Non-Alkyl Tin-Oxo Clusters with Theoretical to Experimental Insights into Electrocatalytic CO₂ Reduction Applications. CCS Chem. 2020, 2, 2607–2616. 

　　(11) Jia, X.; Zhou, Q.; Chen, J.; Zhang, L.*; Chen, Z.-N.* A Theoretical Insight into the Structural Nonplanarity in Aromatic Fused-Ring Metallabenzenes. J. Phys. Chem. A 2020, 124, 7071-7079. 

　　(12) Zhang, Y.^#; Chen, Z.-N.^#; Zhang, X.^#; Deng, X.; Zhuang, W.*; Su, W*. Iodide-Enhanced Palladium Catalysis Via Formation of Iodide-Bridged Binuclear Palladium Complex. Commun. Chem. 2020, 3, 41. 

　　(13) Dai, L. ^#; Chen, Z.-N.^#; Li, L.^#; Yin, P.; Liu, Z.; Zhang, H.* Ultrathin Ni(0)-Embedded Ni(OH)2 Heterostructured Nanosheets with Enhanced Electrochemical Overall Water Splitting. Adv. Mater. 2020, 32, 1906915. 

　　(14) Chen, S.^#; Chen, Z.-N.^#; Fang, W.-H.; Zhuang, W.*; Zhang, L.*; Zhang, J.* Ag10Ti28-Oxo Cluster Containing Single-Atom Silver Sites: Atomic Structure and Synergistic Electronic Properties. Angew. Chem. Int. Ed. 2019, 58, 10932-10935. 

　　(15) You, H.^#; Wu, D.^#; Chen, Z.-N.^#; Sun, F.; Zhang, H.; Chen, Z.; Cao, M.*; Zhuang, W.*; Cao, R.* Highly Active and Stable Water Splitting in Acidic Media Using a Bifunctional Iridium/Cucurbit 6 uril Catalyst. ACS Energy Lett. 2019, 4, 1301-1307 (Cover). 

　　(16) Tan, H.-Z.^#; Chen, Z.-N.^#; Xu, Z.-N.*; Sun, J.; Wang, Z.-Q.; Si, R.; Zhuang, W.*; Guo, G.-C.* Synthesis of High-Performance and High-Stability Pd(II)/NaY Catalyst for CO Direct Selective Conversion to Dimethyl Carbonate by Rational Design. ACS Catal. 2019, 9, 3595-3603. 

　　(17) Xie, L.; Cheng, H.; Fang, D.; Chen, Z.-N.*; Yang, M.* Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer. J. Chem. Phys. 2019, 150. 044111. 

　　(18) Xie, L.; Yang, M.*; Chen, Z.-N.* Understanding the Entropic Effect in Chorismate Mutase Reaction Catalyzed by Isochorismate-Pyruvate Lyase from Pseudomonas Aeruginosa (PchB). Catal. Sci. Technol. 2019, 9, 957-965 (Back Cover). 

　　(19) Chen, Z.-N.; Fu, G.; Zhang, I. Y.; Xu, X.* Understanding the Nonplanarity in Aromatic Metallabenzenes: A sigma-Control Mechanism. Inorg. Chem. 2018, 57, 9205-9214. 

　　(20) Liu, M.; Lu, X.; Gao, L.*; Wang, S.; Huo, Y.*; Chen, Z.-N.* Polyvinyl Alcohol‐Based Thermogel with Tunable Gelation and Self‐Healing Property. Macromol. Chem. Phys. 2018, 1800162. 

　　(21) Xie, L.; Shen, L.; Chen, Z.-N.*; Yang, M.* Efficient free energy calculations by combining two complementary tempering sampling methods. J. Chem. Phys. 2017, 146, 024103. 

　　(22) Chen, Z.-N.^#; Wang, K.^#; Cui, D.; Wu A*. The new chemical insight for understanding the mechanism of Henry reaction over Cu(II) catalyst. Chem. Phys. Lett. 2017, 673, 7–10. 

　　(23) Zou, F.; Tang, X.; Huang, Y. H.; Wan, S. G.; Lu, F.; Chen, Z.-N.*; Wu, A.*; Zhang, H. Fluorescence of a triple-stranded helicate iron(III) complex from a novel bis-beta-diketone ligand: synthesis, structure and spectroscopic studies. CrystEngComm 2016, 18, 6624-6631. 

　　(24) Xie, L. X.; Chen, Z.-N.* Enhanced Molecular Dynamics Simulation of the Transformation between Alpha-Helix and Beta-Hairpin Structures for Peptide. Mol. Phys. 2016, 114, 2424-2431. 

　　(25) Chen, Z.-N.; Chan, K. Y.; Pulleri, J. K.; Kong, J.; Hu, H.* Theoretical Study on the Mechanism of Aqueous Synthesis of Formic Acid Catalyzed by [Ru³⁺]-EDTA Complex. Inorg. Chem. 2015, 54, 1314-1324. 

　　(26) Chen, Z.-N.*; Shen, L.; Yang, M. J.; Fu, G.; Hu, H.* Enhanced Ab Initio Molecular Dynamics Simulation of the Temperature-Dependent Thermodynamics for the Diffusion of Carbon Monoxide on Ru(0001) Surface. J. Phys. Chem. C 2015, 119, 26422-26428. 

　　(27) Chen, Z.-N.; Fu, G.; Xu, X.* Theoretical studies on Grignard reagent formation: radical mechanism versus non-radical mechanism. Org. Biomol. Chem. 2012, 10, 9491-9500. 

　　(28) Chen, Z.-N.; Fu, G.; Xu, X.* How to Prepare a Chiral Grignard Reagent: A Theoretical Proposal. Org. Lett. 2011, 13, 2046-2049.