Monthly Archives: September 2015

Strong presence and poster award at the 2015 OChEGS Symposium

Our group shows a strong presence at the 2015 Symposium by the Organization of Chemical Engineering Graduate Students (OChEGS) at the University of Houston with a total of 6 presentations and two notable honors. Byeongjin Baek was selected to give the opening presentation on "Experimental and theoretical insights into the hydrogen-efficient direct hydrodeoxygenation mechanism of phenol over Ru/TiO2(110)". Sashank Kasiraju received a Best Poster Award for his work towards answering the question "Is MoO3 a good hydrodeoxygenation catalyst?". Both projects are funded by a DOE Early Career Award.

Why are Ru/TiO2 catalysts so selective for direct deoxygenation?

H2 cleavage on RuTiO2
Graduate student Byeongjin Baek's computational work on elucidating the mechanism of direct deoxygenation of phenolic compounds on Ru/TiO2 catalysts has resulted in a new understanding of the roles of the support and the ruthenium metal nanoparticle. We find that for the selective C-OH cleavage to occur, it is necessary that the support can provide a proton to weaken the C-O bond. In turn, the proton must be regenerated, which can occur by heterolytic H2 splitting across the Ru/TiO2 interface (see figure). Our results were published in ACS Catalysis and are important to further improve deoxygenation catalysts and enable a hydrogen-efficient upgrade of bio-oil into transportation fuel. Byeongjin's DFT work at UH was supported by a DOE Early Career Award.