Prof. X. Wen

Prof. X. Wen

Deputy Director


Phone: +86 10 6068 3998


Theoretical Chemistry

Educational Activity:

Design and Predict Catalysts/ Materials via Theoretical Simulation


Xiaodong Wen received his Ph.D. degree from Chinese Academy of Sciences in 2007 (advisors: Prof. Haijun Jiao and Prof. Yongwang Li) working on MoS2 catalyst structure and the mechanism of HDS. As a PostDoc in the group of Prof. Roald Hoffmann (1981 Nobel Prize in Chemistry) and Prof. Neil Ashcroft at Cornell University he focused then for three years on materials design via combining energy band theory and molecular orbital theory. Subsequently, he joined the group T-1 in the LANL as a Seaborg Institute fellow, and worked on theoretically predicting strongly correlated materials (actinides, transition metals etc.).


Xiaodong Wen has published more than 100 scientific articles in various prestigious peer-reviewed journals, including PNAS, Nature Communications, JACS, Angewandte Chemie, ACS nano, Advanced Materials, etc. Upon invitation, he authored a book chapter as well as a contribution to Chemical Reviews. In May of 2014, Xiaodong Wen was selected as Hundred-Talent Program Winner of Chinese Academy of Sciences.


Xiaodong joined Synfuels China in 2014. Besides acting as Deputy Director at SynCat@Beijing, he holds a full professorship at the Institute of Coal Chemistry, Chinese Academy of Sciences. His current research projects are focused on designing catalysts/materials via theoretical simulations and developing intelligent algorithm to predict clusters, surfaces and interfaces.

Selected Publications

"Carbonization of Ethylenediamine Coimpregnated CoMo/Al2O3 Catalysts Sulfided by Organic Sulfiding Agent." 

Hui Ge, Xiao-Dong Wen, Manuel A Ramos, Russell R. Chianelli, Shanmin Wang, Jianguo Wang, Zhangfeng Qin, Zhanjun Lyu, Xuekuan Li, ACS Catalysis 4 (2014) 2556-2565.

Link to article


"Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides."

Xiao-Dong Wen, Richard L Martin, Thomas M Henderson, Gustavo E Scuseria, Chem. Rev. 113 (2013) 1063-1096. (Invited Review)

Link to article


"Graphane sheets and crystals under high pressure"

Xiao-Dong Wen, Louis Hand, Vanessa Labet, Tao Yang, Roald Hoffmann, Neil W. Ashcroft, Artem R. Oganov, Andriy O. Lyakhov, PNAS 108  (2011) 6833-6837.

Link to article


"Benzene under high pressure: a story of molecular crystals transforming to saturated networks, with a possible intermediate metallic phase."

Xiao-Dong Wen, Roald Hoffmann, Neil W Ashcroft, JACS 133 (2011) 9023-9025

Link to article


"Surface Structure and Stability of MoSx Model Clusters."

Xiao-Dong Wen, Tao Zeng, Yong-Wang Li, Jianguo Wang, Haijun Jiao,  J. Phys. Chem. B 109 (2005) 18491-18499.

Link to article