Tag Archives: Publication

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.

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!

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.

Novel CO electro-oxidation catalyst makes cover page of Surface Science

Hieu Doan's work on understanding the interplay of electronic and geometric effects governing the CO electro-oxidation activity of Pt-decorated Ru nanoclusters makes the cover of Surface Science. The work is a collaborative effort with the experimental group of Stanko Brankovic (ECE@UH) and is published in a special issue titled "Reactivity Concepts at Surfaces: Coupling Theory with Experiment". No need to say that we're extremely proud that our work was chosen to represent the synergy of coupled theoretical and experimental studies! Read more.

New Publication in ACS Nano

ZSM-5@Silicalite-1 Core Shell
Congratulations to Arian for his first author paper in ACS Nano on the growth of ZSM-5@Silicalite-1 core-shell zeolites. Read the paper here.

Our results on the effect of water during CO oxidation on gold are published in Science!

Effect of water on CO Oxidation
Graduate student Hieu Doan developed a comprehensive computational model for Au/TiO2 catalysts, which suggest a novel mechanism for CO oxidation in the presence of water. The work is a collaboration with Profs. Bert Chandler and Chris Pursell at Trinity University San Antonio. Gregory Mullen and Buddie Mullins have published a Perspective on the article, and it has been featured on several news sites:

Chemical & Engineering News, University of Houston, UH College of Engineering, Trinity University, Nanowerk, Phys.org, RSC chemistryworld, Eurekalert, ScienceDaily, USA News, ScienceNewsline, Science Codex

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