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| Introductions |
HPC Highest Temperature (°C): |
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In
the past century, heterogeneous catalysis has been evolved as
one of the key technologies which have shaped our society in an
unprecedented way. Nowadays, 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
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Group Highlights |
Recent
Papers |
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Interface-Confined Ferrous Centers for Catalytic Oxidation
Q. Fu,*
W. X. Li,*
Y. Yao, H. Liu, H. Y. Su,
D. Ma, X. K. Gu, L. Chen, Z. Wang,
H. Zhang, B. Wang, X. Bao,
Science
328, 1141-1144 (2010)
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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, W. X. Li
Angew. Chem. Int. Ed.
50, 5335-5338 (2011)
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Size-selective carbon nano-clusters as
precursors to the growth of epitaxial
graphene
B. Wang, X. F. Ma,
M.
Caffio, R.
Schaub,
W. X. Li,
Nano Lett. 11(2),
424-430 (2011)
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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,
20319-20325, (2011)
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Welcome Bingyan Zhang(USTC) and Zhongwei Zhou(HUST) join our
group. 2011-10-12 |
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Xiufang Ma is awarded "Lu Jiaxi Outstanding Graduate Award".
2011-10-11
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Prof. Li is selected into the sixth installment of
"Hundred Talents Project". 2011-09-14
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Xiangkui Gu is awarded the scholarship of "DICP-Corning".
2011-09-13 |
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Yonghui Zhao is awarded Yanchang Petroleum Group's "outstanding
doctoral scholarship to Yanchang Petroleum" prize 2011-09-12
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Upcoming Events |
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State Key Laboratory of Catalysis, Dalian
Institute of Chemical Physics,
Chinese Academy of Sciences,
Zhongshan Road No. 457, Dalian 116023,
China
Tel: 86-411-8437 9997, Fax: 86-411-8437 9996, E-mail:
wuchending@dicp.ac.cn
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