JACS Communication on finite size effects on monolayer catalysts

JACS Finite Size Effects
Having been a PhD student in the group of Prof. Manos Mavrikakis at the University of Wisconsin, Madison, Prof. Lars Grabow had an early exposure to monolayer catalysts, or near surface alloys. At the time theory was able to make exciting predictions regarding the catalytic properties of these hypothetical materials, but only a hand-full of experimentalists accepted the challenge to actually make such well-defined structures. One such pioneer was Dr. Radoslav Adzic at Brookhaven National Laboratory and his former postdoctoral researcher, now Associate Professor, Stanko Brankovic. Since then, numerous monolayer catalysts with exceptional activity have been discovered, and their properties can generally be captured as a combination of electronic (or ligand) effects and the epitaxial strain imposed by the host material on the overlayer metal. Years later, Stanko and Lars joined forces to yet discover another crucial aspect relating to monolayer catalysts. In practice, monolayer materials are not perfect. These imperfections lead to an additional strain along the perimeter of 2-D overlayer islands. This additional strain can have a significant effect and explains experimental observations that are in contrast to the established theory. For more details, please read our recently published communication in JACS or the UH College of Engineering news article.

Nano Energy article featured in the News

In collaboration with researchers at Rice University and the group of Prof. Bao at the UH, graduate student Hari Thirumalai has provided a theoretical explanation why a triple-layer FeMnP catalyst works well for hydrogen evolution during water splitting. In fact, experiments done by Dr. Zhenhuan Zhao demonstrate that the same material also works for the oxygen evolution reaction. Thus, this new, cheap and scalable material could be used as anode and cathode for electrocatalytic water splitting and efficient hydrogen production. Read the full article or check out the story published on Eurekalert.

Artwork selected for cover of Special Issue in ChemCatChem!

2017 ChemCatChem Cover
Our contribution to the special issue on "Catalysis for New Energy Technology" was selected for the journal cover of ChemCatChem. The work originated from a collaboration with Bill Epling's group and the cover shows the electron density change in methane during its activation over a palladium catalyst. Hieu Doan created the artwork with the help of Dr. Martin Huarte-Espinosa at the UH Center for Advanced Computing and Data Systems. More info about the cover artwork and the article itself is available in the cover profile.

Artwork selected for cover of Chemistry: A European Journal

Graduate student Arian Ghorbanpour, co-advised by Prof. J. Rimer, has contributed computational results that explain the sorption behavior of ultrastable zeolite GIS polymorphs. In particular, his work shows that GIS is not a good framework structure for carbon dioxide sorption; instead, it is an excellent framework structure to separate water from other small molecules. The full article was published in Chemistry: A European Journal and is featured on the journal cover. Congratulations Arian!

Article on CO oxidation over gold catalysts receives Best Fundamental Paper Award from the AIChE South Texas Section

AIChE-STS Best Fundamental Paper Award
The South Texas Section (STS) of the American Institute of Chemical Engineers (AIChE) selected our paper "The critical role of water at the gold-titania interface in catalytic CO oxidation" for the Best Fundamental Paper Award 2014. Hieu Doan and Lars Grabow accepted the award on behalf of all co-authors, which include Johnny Saavedra, Chris Pursell and Bert Chandler, at the monthly AIChE-STS dinner meeting in Galveston, TX. More...

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.

Yuying Song and Melanie Hazlett win SWCS Poster Awards

SWCS 2015 Song
Congratulations to Yuying and Melanie for winning best poster awards at the 2015 Spring Symposium of the Southwest Catalysis Society (SWCS)! Yuying and Melanie both work on a NSF/DOE sponsored team project to improve catalyst composition and architecture for emissions control from advanced low temperature combustion engines. Read the full story here.

Water-mediated proton hopping research published in Science

Hydrogen Diffusion on FeO/Pt(111)
Our work on water-assisted hydrogen diffusion on FeO/Pt(111) has been published in Science! Thanks to all co-authors who have contributed to this success: Flemming Besenbacher, Manos Mavrikakis, Lindsay Merte, Guowen Peng, Ralf Bechstein, Felix Riebolt, Carrie Farberow, Wilhelmine Kundernatsch, Stefan Wendt, Eric Laesgaard. Read more: UHEngeneering news ,Science DailyEurekalertRealn3wsmyScience News ,Decoded Science,ChemEuropeChemWeb