发布时间:2018-06-11 点击:10


报告题目:Understanding more in catalysis using combined DFT calculation and isotope labelling experiment




In the global attempt to reduce carbon footprint, the Chemical and Petrochemical Industry faces the problem to replace the currently used fossil feedstock with renewable resources, reduce energy consumption and to intensify and integrate the processes to be more carbon efficient. In all three issues, catalysis will be the key to a successful transformation. Knowledge-based development and implementation of catalytic technology will help to process the novel feedstock, reduce the energy required for maintaining the desired process and improve the carbon efficiency of the targeted synthesis routes. In this seminar, two examples will be discussed to illustrate our efforts in the exploration of reaction mechanism in heterogeneous catalysis using DFT calculation and isotope labelling experiment. The first example reveals that the surface lattice oxygen of copper oxide activates the formyl C–H bond in glucose and incorporates itself into the glucose molecule to oxidize it to gluconic acid. In the second example, three structural configurations of monolayer, periphery and nanocluster in Ru/Al2O3 catalysts were obtained by control of Ru weight loadings, confirmed by the characterization results of the extended X-ray absorption fine structure, H2-O2 titration and diffuse reflectance infrared Fourier transform spectroscopy of CO adsorption. Moreover, the combination of theoretical calculations and experimental isotope-exchange measurements suggests that the interfacial O species in Ru-Al2O3 interfaces act a critical role in CO2 activation via exchanging with O atom in feeding CO2 and incorporating into the final hydrogenation products.


Dr. Yang received B.S. degree in chemical engineering from Tsinghua University and Ph.D. degree in chemical engineering from Yale University in 1998 and 2005, respectively. Yang joined the School of Chemical and Biomedical Engineering, Nanyang Technological University (NTU), Singapore as an assistant professor in August 2005 right after he graduated from Yale. Yang was promoted to be associate professor with tenure in chemical engineering in 2010. Dr. Yang’s primary research area is heterogeneous catalysis over metals and metal oxides, in particular, he is interested in understanding the fundamental catalytic concepts and phenomena using well-defined model catalyst and chemically probed reactions. Yang’s research was funded by MOE, Astar, NEA, NRF, and NTU in Singapore, he has published more than 200 research articles and attracted over 7300 citations, H-index 42. Yang joined the School of Chemistry and Molecular Engineering, Nanjing Tech University in 2017 as a full-time faculty member.

联系人:张桥 教授


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