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Frontiers of Physics

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Front. Phys.    2009, Vol. 4 Issue (3) : 337-355    https://doi.org/10.1007/s11467-009-0038-2
REVIEW ARTICLE
Density functional theory study of surface catalysis and adsorption on several elements in Group I-B and VIII
Wang GAO (高旺), Qing JIANG (蒋青,)
Key Laboratory of Automobile Materials (Ministry of Education), and Department of Materials Science and Engineering, Jilin University, Changchun 130022, China
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Abstract

This review deals with the high-throughput field in surface catalysis and adsorption. Special focus is placed on advanced methods for knowledge discovery such as density functional theory (DFT) simulations. An inventory of successful cases on several elements in Group I-B and VIII is reported, including the relevant data and knowledge management, which are very important in chemical industry, fuel cell, and environment protection, for both scientific and economical reasons.
Keywords density functional theory      ethylene epoxidation      benzene dehydrogenation      acetylene      methanol      carbon monoxide     
Corresponding Author(s): null,Email:jiangq@jlu.edu.cn   
Issue Date: 05 September 2009
 Cite this article:   
Wang GAO (高旺),Qing JIANG (蒋青). Density functional theory study of surface catalysis and adsorption on several elements in Group I-B and VIII[J]. Front. Phys. , 2009, 4(3): 337-355.
 URL:  
https://academic.hep.com.cn/fop/EN/10.1007/s11467-009-0038-2
https://academic.hep.com.cn/fop/EN/Y2009/V4/I3/337
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