Collaborative work with Rice University on nitrate reduction prominently featured in the news

Nitrate Summary Figure
Sashank Kasiraju's 2018 ACS Catalysis paper, a joint project with Prof. Michael Wong and Dr. Kimberley Heck at Rice University, and Prof. Jeffrey Miller at Purdue University, has received considerable news coverage. In our article we describe the mechanism for nitrate reduction over bimetallic palladium-indium nanoparticles in aqueous phase. The process is important for water purification and can help address the problem of fertilizer (nitrate) runoff from agricultural sources into fresh water supplies. A highlight of the study is the good agreement between theory and experiment, particularly with respect to the cyclic oxidation state changes of indium ensembles on the surface of palladium. Read the full article or browse through the news coverage:
Chemical Processing, The Chemical Engineer, Science Daily, Technology Networks, Wall Street Online (Germany)

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

chem201603997-toc-0001-m
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!