Rational Design of Fe-Based Catalysts for Fischer-Tropsch Synthesis from Theoretical Prediction to Experimental Confirmation

Rational Design of Fe-Based Catalysts for Fischer-Tropsch Synthesis from Theoretical Prediction to Experimental Confirmation
Date & Time: 
Wednesday, December 22, 2021 - 14:00 to 15:00
Xiaodong Wen, Institute of Coal Chemistry, CAS and Synfuels China
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Fischer-Tropsch process coverts syngas (CO and H2 which can be derived from nature gas, coal and biomass, etc.) into clean liquid fuels and high valuable chemicals. We have been performing systematical studies on FTS for more than 20 years across from the fundamental research to R&D to industrial practice. The FTS in two 160,000 tons/year demo plants has passed the long-term operation and technical verification (more than 10 years), and achieved a remarkable successful application of the world’s largest single-set of Coal-to-Oil industrial plant in Shenhua Ningmei with a production capacity of 4 million tons/year.

In the talk, the corresponding fundamental researches on FTS will be focused. The rational design of Fe-based catalysts for FTS will be presented via combining experimental and theoretical insights. In details, starting with theoretical studies, the quantum mechanics approach is extensively used to study the active phases of Fe-based catalyst for FTS (across from detailed benchmarks on method to predication on morphology/surface to design new generation Fe-based industrial catalysts), as well as FT reaction mechanism. The purpose of theoretical study is to provide theoretical insights for experimental designs and to further guide the development of new generation FTS catalysts. Finally, the new generation Fe-based catalysts are designed rationally from theoretical prediction to experiment confirmation. In the meantime, the new challenge on designing Fe-based catalysts will be discussed.


Prof. Xiaodong Wen received his Ph.D. degree from Chinese Academy of Sciences in 2007. After his Ph.D., Prof. Wen joined the group of Dr. Roald Hoffmann (the 1981 Nobel Prize in Chemistry) and Dr. Neil Ashcroft at Cornell University as a postdoc. After three years, in 2010, he joined the group T-1 in LANL as a Seaborg Institute fellow, and worked on predicting actinide/magnetic materials using theoretical tools, and developing strongly correlated method. From 2014, Prof. Xiaodong Wen was selected as Hundred People Plan Program in Chinese Academy of Sciences, and awarded as National Thousand Young Talents Program of China. The researches of Prof. Wen are focused on rational design of catalysts (especially for carbon-based energy conversion) and materials (sustainable energy related materials) combining experimental and theoretical approach.

Prof. Wen have published more than 150 scientific articles in various prestigious peer-reviewed journals, including Nature, Science, Chemical Review, Proceedings of the National Academy of Sciences (PNAS), Journal of the American Chemical Society, Angewandte Chemie International Edition, ACS Nano, Advanced Materials, etc.

Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai