Book of Abstracts

Propylene is an important chemical intermediate in the chemical industry, which is conventionally produced either as a co-product to ethylene in steam crackers or byproductin refineries. With the increase in exploration of shale gas, new cracker projects for ethyleneproduction are based primarily on ethane feedstock, which yield almost no propylene [1,2] Onthe other hand, the demand for propylene worldwide is growing by 5-6 % each year, so thaton-purpose propylene production technologies such as propane dehydrogenation (PDH) havebeen proposed to fill the supply-demand gap. PDH has been successfully commercialized, Oral presentations: Chemical reaction networks and chemical reactor network theory 40MaCKiE 2017 • 25–27 May, 2017and the catalysts used in industry are platinumor chromium oxide-based catalysts However,Pt is precious and Cr6+ has harmful effects on environments Therefore, searching for novelnon-precious metal alloy catalysts with increased catalytic activity and improved selectivityfor propylene production would make this process more competitiveIn this contribution, volcano curves for the PDH process are obtained through densityfunctional theory (DFT) calculations coupled with descriptor-based microkinetic analysisThe formation energies of CH3CH2@(111) and CH@(211) scale linearly with the energeticsof other species involved in PDH and are found to be good descriptors to describe the reac-tion kinetics Among the elemental metals, Ir and Pt achieve the highest turnover frequencies(TOFs) for propylene production However, if a compromise is made between catalytic activ-ity and selectivity, Pt is the best monometallic catalyst, which offers an explanation for theusage of Pt in industry[3] On the basis of the derived activity and selectivity maps, promisingPDH catalysts can be singled out by screening a large number of metal alloys