Wei-Xue Li, Dr. Prof. 
State Key Laboratory of Catalysis
Dalian Institute of Chemical Physics, CAS
Telephone: 0086-411-8437 9996
Email: wxli at
Address: Zhongshan Road Nr. 457, Dalian, China
Postcode: 116023

Research Interests

In the past century, heterogeneous catalysis has been evolved as one of the key technologies which have shaped our society in an unprecedented way. Nowdays, the sustainable development of our society in term of energy and environment relies critically on the breakthrough of the heterogeneous catalysis and challenges the field. It is therefore rather surprising to find out that even for some of the “simplest” catalytic reactions, for instance, carbon monoxide oxidation and ammonia synthesis, a clear-cut mechanistic understanding remains missing. To overcome the challenges, cooperation in chemistry, physics and material science via the systematic and controlled study (EXPERIMENTALLY AND COMPUTATIONALLY) is required. From the computational and theoretical point of views, new framework taking into account of all complexities, kinetics, size, interfaces, cost, stability and effect of reaction condition, just named a few, should be developed.

The goals of the computational and theoretical study are aiming for the mechanistic understanding, development of the general theoretical recipes, and ultimately for prediction of the catalysts with desired performance. Using a variety of computational modeling approaches including first-principles density functional theory and multi-scaling techniques, the current research topics of THEORETICAL CATALYSIS GROUP led by Prof. Wei-Xue Li focus on but not limit to:

(1) Sub-nanometers ensemble for catalysis
(2) Ultra thin oxide film catalysis
(3) Structure-activity relationship: morphology and size effects at nanoscale
(4) Catalytic reactions: syngas chemistry, water gas shift, reforming, hydrocarbon partial oxidation


1998, Ph. D., Institute of Mechanics, Chinese Academy of Sciences
1992, B.S. in Physics, Wuhan University, China


Work Experience
2006-Present Head of the MPG-CAS Partner Group (FHI, Matthias Scheffler)
2005- Present Full Professor, Head of Theoretical Catalysis Group, State Key Laboratory of Catalysis, DICP/CAS
2004- 2005, Associate Professor, DICP/CAS
2002-2004, Postdoctoral, University of Aarhus, Denmark, (Bjork Hammer)
1999-2002, Postdoctoral, Fritz-Haber-Institute der MPG, Berlin, Germany (Matthias Scheffler)

•2012, Advisory Editorial Board, Surface Science (Elsevier)
•2011, Co-organizers with Dr. Donghai Mei and Dr. Roger Rousseau at PNNL, 242th ACS Fall Meeting, Fuel Cell Division, Symposium on “Computational Methods, Modeling and Simulations in Fuel and Energy Technologies”
• 2010, Editorial Board《Nanoscience & Nanotechnology-ASIA》(Bentham Science Publisher)
• 2010, Editorial Board, 《Chinese Journal of Catalysis》
• 2010, International Advisory Committee, Psik-2010 Conference on “Theoretical and Computational Research on Electronic Structure and Properties of Matter”, Berlin, Germany
• Organizers (with M. Scheffler and K. Reuter, FHI): DICP Symposium on “The Chemical Physics of Materials” and Inauguration Workshop of the MPG-CAS Partner Group at Dalian, June 1-3, 2006 ;

Group Members

Associative Professor: 
Dr. Haiyan Su

Research Assistant:
Miss. Xiao Yu

Current Ph. D. Candidates and Postdoctoral
Mr. Dapen Sun (2005-) ;
Mr. Xiang-Kui Gu (2006-);
Mr. Runhai Ouyang (2007-);
Dr. Jia Hu (2009-);
Miss Xiufang Ma (2009);
Mr. Wuchen Ding (2009-);
Mr. Jinxun Liu (2009-);
Mr. Kun Yao (2010-);
Mr. Chuanqi Huang (2011-);
Miss. Shasha Wang (2011-);
Mr. Shulei Hu (2011-);
Miss. Bingyan Zhang(2012-);
Mr. Zhongwei Zhou (2012-);

Visiting Students
Mr. Weiqi Wang (2009-);
Miss Xiangyue Liu (2011-); 
Mr. Yuchen Liu (2011-)

Dr. Mingmei Yang(2004-2007) ;
Mr. Tao Jiang (2005-2007) ;
Dr. Keju Sun (2006-2009)
Dr. Haiyan Su(2006-2009) ;
Dr. Zhenhua Zeng(2006-2010);
Dr. Guo-Ling Li (2007-2010)
Dr, Yonghui Zhao (2006-2011);

Selective Publications

Full Publication List:

14. Platinum-modulated Cobalt NanoCatalysts for Low Temperature Aqueous Phase Fischer-Tropsch
H. Wang, W. Zhou, J. X. Liu , R. Si , G. Sun , M. Q. Zhong , H. Y. Su , H. B. Zhao , J. A. Rodriguez ,
S. J. Pennycook , J. C. Idrobo , W. X. Li* , Y. Kou*, and D. Ma*,
J. Am. Chem. Soc. 135 (2013) 4149-4158

13. Atomistic Theory of Ostwald Ripening and Disintegration of Supported Metal Particles under Reaction
R. H. Ouyang, J. X. Liu, W. X. Li*,
J. Am. Chem. Soc. 135 (2013) 1760-1771

12. In-situ Oxidation Study of Pt(110) and its Interaction with CO ;
D. R. Butcher, M. E. Grass, Z. H. Zeng, F. Aksoy, H. Bluhm, W. X. Li*, B. S. Mun*, G. A. Somorjai, Z. Liu*
J. Am. Chem. Soc. 133 (2011) 20319-20325
11. Carbon Chain Growth via Formyl Insertion on Rh and Co Catalysts in Syngas Conversion ;
Y. H. Zhao, K. J. Sun, X. F. Ma, J. X. Liu, D. P. Sun, H. Y. Su, and W. X. Li* ;
Angew. Chem. Int. Ed 50 (2011) 5335-5338

Highlighted by ChemViews: HCO in Syngas Conversion

10. Size-selective carbon nano-clusters as precursors to the growth of epitaxial graphene ;
B. Wang, X. F. Ma, M. Caffio, R. Schaub,* and W. X Li* ;
Nano Lett. 11 (2011) 424-430
(top 10 most accessed papers in Nano Lett. for the 1st quarter 2011) 

9. Interface confined ferrous centers for catalytic oxidation ;
Q. Fu+, W. X Li+, Y. X Yao, H. Y. Liu, H. Yan Su, D. Ma, X. K. Gu, L. M. Chen, Z. Wang, H. Zhang, B. Wang, X. H. Bao* ;
Science 328 (2010) 1141-1144

Highlighted by C & E News: Selective CO Oxidation
Chemistry World: A novel designer surface catalyst for oxidations

8. In Situ UV Raman Spectroscopic Study on the Synthesis Mechanism of AlPO-5 ;
F. T Fan, Z. C. Feng, K. J. Sun, M. L. Guo, Q. Guo, Y. Song, W. X. Li, and C. Li* ;
Angew. Chem. Int. Ed. 48, (2009) 8743-8747

7. Experimental observation of quantum oscillation of surface chemical reactivities ;
X. Ma, P. Jiang, Y. Qi, J.F. Jia, Y. Yang, W.H. Duan, W.X. Li, X.H. Bao, S. B. Zhang, and Q.K. Xue* ;
PNAS 104, 9204 (2007)

6. Role of surface elastic relaxations in an O-induced nanopattern on Pt(110)-(1x2) ;
S. Helveg, W. X. Li, N. C. Bartelt, S. Horch, E. Laegsgaard, B. Hammer and F.Besenbacher ;
Phys. Rev. Lett. 98 (2007) 115501

5. One-dimensional PtO2 Oxide at Pt Steps: formation and reaction with CO ;
J.G. Wang, W. X. Li, M. Borg, J. Gustafson, A. Mikkelsen, T. M. Pedersen, E. Lundgren, J.Weissenrieder, J. Klikovits, M. Schmid, B. Hammer, and J. N. Andersen ;
Phys. Rev. Lett. 95(2005) 256102

4. Two-step reaction on a strained, nanoscale segmented surface ;
C. Africh, F. Esch, W. X. Li, M. Corso, B. Hammer, R. Rosei, and G. Comelli ;
Phys. Rev. Lett. 93 (2004) 126104

3. Oxidation of Pt(110) ;
W. X. Li, L. Osterlund, E. K. Vestergaard, R.T. Vang, J. Matthiesen, T.M. Pedersen, E. Lægsgaard, B. Hammer, and F. Besenbacher ;
Phys. Rev. Lett. 93 (2004) 146104

2. Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst ;
W. X. Li, C. Stampfl and M. Scheffler ;
Phys. Rev. Lett.90 (2003) 256102

1. The role of sub-surface oxygen in oxide formation at transition metal surfaces ;
M. Todorova, W. X. Li, M.V. Ganduglia-Pirovano, C. Stampfl, K. Reuter, and M. Scheffler ;
Phys. Rev. Lett. 89 (2002) 096103

Invited Presentation

Since 2010-

16. "Active Sites at the Oxide-Metal Boundary for CO Oxidation Under the Reaction Condition", W. X. LI, Session "Emerging In-situ Study in Surface Science", "Korean Physical Society meeting", April 25-27, 2012, Korea

15. TBA, W. X. Li, Seminar at International Center for Quantum Materials, Peking University, April 18, 2012, Beijing, China

14."Interface and Size Effect of Heterogeneous Catalysis from First-Principles Theory", W. X. Li, "Conference on the Frontiers in Simulations of Materials and Catalysis", April 3-5, 2012, Shanghai, China

13. "Theoretical Study of Active Center at Metal-Oxide Interface ", W. X. Li, 28th Annual Meeting of Chinese Chemistry Society, April 13-16, 2012, Chengdu, China

12. “Density functional theory study of the role of the metal-cation ensemble in catalytic reaction”, D. P. Sun, W. X. Li, Symposium on "Theory and Simulation in Energy Production, Storage, and Utilization", 243rd ACS National Meeting, March 25-29, 2012, San Diego, USA

11. “Pt supported 3d transition metal oxide films: A reversed model catalysts for low temperature CO oxidation”, W. X. Li, Symposium on “Computational Methods, Modeling, and Simulations in Fuel and Energy Technologies”, 242nd ACS Fall Meeting, August 28– Sept. 1, 2011, Denver, U.S. A.

10. “Theoretical Study of Surface Catalytic Reaction for Energy ”, W. X. Li, National Congress of Mechanics, August 22-24, 2011, Harbin, China

9. “Carbon Monoxide Conversion: Insights from First-Principles Calculation”, W. X. Li, PIRE-ECCI PI Collaborative Summer Workshop, August 1-6, 2011, Santa Barbara, CA, U.S.A.

8. “Carbon Chain Growth via Formly Insertion on Rh and Co Catalysts in Syngas Conversion”, W. X. Li, China-US Workshop on Frontiers in Chemical Physics and Interfacial Chemistry, June 1-2, 2011, Dalian, China

7. “Interfacial Confined CUF Sites for Catalytic Reactions”, W. X. Li, 11th National Quantum Chemistry Congress, May 27-30, 2011, Hefei, China

6. “New Insights on Syngas Conversion and Metal-Carbonyl as a Carrier in Ostwald Ripening”, W. X. Li, Surface Chemistry Workshop, April 10th, 2011, Xiamen, China

5. “A Theoretical View of Bridging Model and Real Catalysts”, W. X. Li, 15th National Congress of Catalysis, Dec. 1-3, 2010, Guangzhou, China

4. “Catalytic Reactions on Metal and Metal Oxide Interface”, W. X. Li, PIRE-ECCI II Workshop, Sept. 9-10, 2010, Dalian, China

3. “Chemistry of Material Science and Theoretical Study---Catalytic Materials and Reactions”, W. X. Li , Workshop on “Theoretical Study on Material Interface”, July 22nd, 2010, Heihe, China

2. “Interface Tuning of Monolayer Oxide FeO on Transition Metal Surfaces for Catalytic Oxidation ”, W. X. Li, First Sino-German Workshop “Frontiers in Catalysis”, June 6-9, 2010, Dalian, China

1. “Multi-scaling study of methanol adsorption and desorption on TiO2(110) --A first principle kinetic Monte Carlo study”, W. X. Li, 239th ACS Spring Meeting, March 21-25, 2010, San Francisco, U.S.A.


Dalian Instititute of Chemical Physics,  Prof. Xinhe Bao, Prof. Qiang Fu, Prof. Can Li, Prof. Wenjie Shen, Prof. Jingyue Liu, Prof. Xueming Yang, Prof. Mojie Chen, Prof. Yunjie Ding

University of Science and Technology of China, Prof. Weixin Huang,
Peking University, Prof. Ding Ma
Xiamen University, Prof. Mingshu Chen

Fritz-Haber Institute der MPG (Germany): Prof. Matthias Scheffler
University of California at Santa Barbara (USA): Prof. Horia Metiu
Lawrence Berkeley National Laboratory (USA): Dr. Zhi Liu
University of St. Andrews (UK): Dr. Renald Schaub
University of Aarhus (Denmark): Prof. Bjork Hammer, and Prof. Flemming Besenbacher
University of Lund (Sweden): Prof. Jesper Anderson
University of Sao Paulo (Brazil): Dr. J. L. F. Da Silva
National Energy Technology Laboratory (USA): Dr. Xingyi Deng and Dr. Christopher Matranga