Franklin (Feng) Tao¹ and De-en Jiang²

Department of Chemical and Petroleum Engineering and Department of Chemistry, University of Kansas¹

Department of Chemistry, University of California-Riverside²

Shale gas components are significant sources for chemical and fuel feedstock of chemical and energy industries. Switch of raw materials of chemical industries from crude oil to shale gas requests a whole library of different catalytic processes for synthesizing chemical intermediates or liquid fuels through bottom-up synthetic approaches starting from shale gas components. Deveopment of catalysts and catalytic processes efficiently transforming shale gas components to chemical intermediates is the main objective of this project. This project will integrate experimental explorations and computational studies toward fundamental understanding of catalytic reactions at a molecular level with a goal of increasing scientific knowledge in the field of catalytic transformation of shale gas compoments. Experimental exploration of this project will include development of catalysts with different structures, evaluation of their catalytic performances under different conditions ranging from 1 atm pressure to tens of atms, and characterization of catalysts under reaction conditions and during catalysis at the corresponding pressure and tempetautre with different X-ray or electron-based analytical methods. Computatioanl studies will cover optimization of surface structures of catalysts, calculation of molecular adsorption energy, screening potential reaction intermediates, searching transition states for porposing elemental reaction steps of a catalytic cycle. All research activities of this project will focus on fundamental understanding of the intrinsic correlations between catalyst structure/surface chemistry and catalytic selectivity/activity at a molecular level through in situ/operando characterizations and compuational simulation of reaction pathway.