Department of Chemical Technology

1996 – 2000PhD of Chemistry, Department of Chemistry, Philipps University of Marburg, Germany
1988 – 1991Master of Science, Chemistry, Department of Chemistry, Northeast Normal University, China
1981 – 1985Bachelor of Science, Chemistry, Department of Chemistry, Northeast Normal University, China
1.        Theoretical simulation of reaction mechanism
2.        Molecular design of catalyst
3.        ab initio, density functional theory
4.        Chemical bonding analysis
5.        Reaction catalyzed by transition metal complex
Previous Professional Experience
2005 - now
Professor (since 2008)
College of Chemical Engineering
China University of Petroleum, China
2001 - 2005
Software Programmer
pmc GmbH, ebsoft GmbH
1997 - 2001
Researcher (supported by DFG project)
Department of Chemistry
Philipps University of Marburg, Germany
Lectures & Teaching:
Physical Chemistry, Scientific Writing & Reading
Program supervised for:
Physical chemistry / Quantum chemistry / Molecular simulation / Theoretical catalysis
1.        Theoretical simulation of mechanism of selective catalysis reaction (SCR) catalyzed by metal-exchanged zeolite, supported by NSFC, 2015-2018, Project director.
2.        Theoretical study of mechanism of reaction catalyzed by complexes of copper group, supported by NSFC, 2013-2016, Project director.
3.        Theoretical study of mechanism of water-gas-shift reaction (WGSR) catalyzed by carbonyl complexes of iron group, supported by NSFC, 2009-2011, Project director.
Fax: 86-010-89734721
1.       Huichao Yao, Yu Chen*, Zhen Zhao, Yuechang Wei, Zhichang Liu, Dong Zhai, Baijun Liu, Chunming Xu*, Periodic DFT study on mechanism of selective catalytic reduction of NO via NH3 and O2 over the V-2O5 (001) surface: Competitive sites and pathways, Journal of Catalysis, 2013, 305, 67-75
2.       Wei Zhu, Weina Li, Haowei Yang, Yin Jiang, Chen Wang, Yu Chen, Guangtao Li*, A Rapid and Efficient Way to Dynamic Creation of Cross-Reactive Sensor Arrays Based on Ionic Liquids, Chem. Eur. J., 2013, 19(35), 11603-11612
3.       Huichao Yao, Yu Chen*, Yuechang Wei, Zhen Zhao, Zhichang Liu, Chunming Xu*, A periodic DFT study of ammonia adsorption on the V2O5 (001), V2O5 (010) and V2O5 (100) surfaces: Lewis versus Brönsted acid sites, Surface Science, 2012, 606(21-22), 1739-1748
4.       Yu Chen*,Fuli Zhang, Chunming Xu, Jinsen Gao, Dong Zhai, Zhen Zhao*, J. Phys. Chem. A, 2012, 116(10), 2529-2535, Theoretical Investigation of Water-Gas Shift Reaction Catalyzed by Iron Group Carbonyl Complexes M(CO)5 (M = Fe, Ru, Os)
5.       Zhongxue Wang, Daxi Wang*, Zhen Zhao*, Yu Chen, Jie Lan, A DFT study of the structural units in SBA-15 mesoporous molecular sieve, Computational and Theoretical Chemistry, 2011, 963, 403-411
6.       Bo Hu, Jingping Zhang*, Yu Chen, Theoretical investigation on the white-light emission from a single-polymer system with simultaneous blue and orange emission (Part II), European Polymer Journal, 2011, 47, 208-224
7.       Yu-Qiu Jiao, Gui-Wu Lu*, Kun Zhao, Yu Chen, et al. Theoretical studies on metal-metal interaction and luminescence, Journal of Molecular Structure: THEOCHEM, 2010,957(1-3),1-5
8.       Fuli Zhang, Liang Zhao, Chunming Xu, Yu Chen*, Theoretical Revisit of a Fe(CO)5-Catalyzed Water-Gas Shift Reaction, Inorg. Chem., 2010, 49(7), 3278-3281
9.       Yu Chen*, Liang Zhao, Chun-Ming Xu, Zhi-Chang Liu, Gernot Frenking, 13C and 19F NMR chemical shifts of the iron carbene complex (CO)4FeCF2 – A case study at DFT level, Journal of Molecular Structure: THEOCHEM, 2009, 905(1-3), 40-43
10.    N. Kuhn*, M. Göhner, M. Grathwohl, J. Wiethoff, G. Frenking*, Y. Chen, 2-Iminoimidazoline - starke Stickstoffbasen als Koordinationspartner in der Anorganischen Chemie, Z. anorg. allg. Chem., 2003, 629(5), 793-802
11.    H. G. Raubenheimer, M. W. Esterhuysen, A. Timoshkin, Y. Chen, G. Frenking*, Electrophilic addition of Ph3PAu+ to anionic alkoxy Fischer-type carbene complexes - a novel approach to metal stabilized bimetallic vinyl ether complexes, Organometallics, 2002, 21, 3173-3181
12.    N. Kuhn*, M. Göhner, G. Frenking*, Y. Chen, Novel Highly Nucleophilic Ylidic Ligands for the Preparation of Unusually Stable Metal Complexes, Physical Organometallic Chemistry, 2002, 3, 337-386 Another citation form: in 'Unusual Structures and Properties in Organometallic Chemistry', M. Gielen, R. Willem and B. Wrackmeyer (Eds), Wiley-VCH, New York, p. 337 (2002).
13.    D. Weiß, M. Winter, R.A. Fischer*, Y. Chen, K. Wichmann, G. Frenking*, [Pt2(GaCp*)22-GaCp*)3] - Structure and bonding situation of the first homoleptic platinum complex with terminal and bridging Cp*Ga ligands, Chem. Commun., 2000, 2495-2496
14.    Y. Chen, M. Hartmann, M. Diedenhofen, G. Frenking*, Turning a Transition State into a Minimum - The Nature of the Bonding in Diplumbylene Compounds RPbPbR (R = H, Ar), Angew. Chem. Int. Ed., 2001, 40(11), 2051-2055; Aus einem Übergangszustand wird ein Energieminimum – die Natur der chemischen Bindung in Diplumbylenen RPbPbR (R = H, Ar), Angew. Chem., 2001, 113, 2107-2112
15.    Y. Chen, G. Frenking*, Theory Predicts that the Diaminoborylene Ligand Occupies an Equatorial Position in (CO)4Fe-B(NH2), Dalton Trans., 2001, 434-440
16.    Y. Chen, M. Hartmann, G. Frenking*, On the Relevance of Mono- and Dinuclear Iron Carbonyl Complexes to the Fixation and Stepwise Hydrogenation of N2, Eur. J. Inorg. Chem., 2001, (6), 1441-1448
17.    Y. Chen, M. Hartmann, G. Frenking*, Ligand Site Preference in Iron Tetracarbonyl Complexes Fe(CO)4L (L = CO, CS, N2, NO+, CN-, NC-, η2-H2, NH3, NF3, PH3, PF3), Z. anorg. allg. Chem., 2001, 627(5), 985-998
18.    Y. Chen, W. Petz, G. Frenking*, Is it Possible to Synthesize a Low-Valent Transition Metal Complex with Neutral Carbon Atom as Terminal Ligand? A Theoretical Study of (CO)4FeC, Organometallics, 2000, 19(14), 2698-2706