CO Oxidation on Au/TiO2

A new mechanism published in Science explains the role of hydroxyls and weakly adsorbed water at the Au/TiO2 interface for CO oxidation. More »

Bimetallic PdCu catalyst for selective oxygenate coupling

This combined theoretical and experimental study shows that a catalyst containing Pd and Cu in a 3:1 ratio dramatically decreased the unselective decarbonylation side reaction, while preserving the high catalytic rates for the desired coupling product seen with Pd-based catalysts. Based on DFT results we propose that Pd enhances the reactivity of exposed Cu sites, while Pd surface atoms are passivated by CO. More »

Outreach Activities in the Computational Catalysis and Interface Chemistry Group

Our group regularly organizes and participates in a broad spectrum of outreach activities. In Spring 2014 we assembled a team to showcase Catalysis & Reaction Engineering research for a sustainable energy future at Earth Day Houston, we demonstrated shape selective catalysis to 6-8th graders, and introduced NSF STEP Forward Campers to High Performance Computing. More »

Novel 2D RuPt Core-Edge clusters with superior CO electro-oxidation activity

In collaboration with Prof. Brankovic we propose that the complex interplay between epitaxial strain, ligand and finite size effects leads to the formation of rippled RuPt monolayer clusters, which provide optimal conditions for a quasi-ideal bi-functional mechanism for CO oxidation, in which CO is adsorbed mainly on Pt, and Ru provides OH to the active Pt-Ru interface. More »

Methanol Dehydration over H-ZSM-5 with Heterogeneous Al Distribution

DFT calculations point to the dominant factors governing the mechanism of methanol dehydration over H-ZSM-5, a frequently used zeolite catalyst with a uneven distribution of active centers in its structure. Modeling results reveal that both reaction pathways can be active at typical reaction conditions depending on the local confinement. More »

Methane Activation

Computational screening for low temperature methane activation catalysts requires a detailed understanding of the transition state structure. This visualization of how electrons re-arrange themselves during the C-H bond breaking process was prepared by Hieu Doan, who won 2nd place in the 2016 Vizapalooza. More »

 

Nano Energy article featured in the News

FeMnP-TOC
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.

Sashank recieves Kokes award to attend NAM25 along with four other group members

2017 NAM25 Kokes Award Winners
For his work on "Balancing the Site Requirements for Hydrodeoxygenation of Bio-oil over Mixed Molybdenum Oxy-carbide Phases", Sashank Kasiraju received the prestigious Richard J. Kokes Award from the North American Catalysis Society. This award supported his travel to the 25th North American Meeting in Denver, CO, where he and the other winners enjoyed exclusive access to and meetings with leading researchers in the field of catalysis. Sashank's project is funded by the U.S. Department of Energy and aims to improve catalysts for the upgrade of biomass to fuels by learning from similar processes, i.e., hydrodesulfurization, for which large-scale industrial processes already exist. Read more about Sashank and the other two award winners from our department (Wendy Lang and Wei Qin) in the College of Engineering News.

Alongside Sashank, our group had a strong representation at NAM25 with additional oral presentations given by Dr. Shengguang Wang, Dr. Juan Manuel Arce Ramos, Yuying Song, and two posters by Hari Thirumalai.

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.

UH CCIC Group Honored with University Level Research Award

uh-awards-site
Our group's continuing efforts to strive for high quality research was recognized with the university-wide Excellence in Research, Scholarship or Creative Activity Award conferred upon Lars Grabow on behalf of all contributing postdocs, graduate and undergraduate students. Additional engineering awards are described here.

Karun Kumar Rao is selected as NASA Space Technology Research Fellow

NASA
Yes, our group is now doing rocket science! Our first year graduate student Karun Kumar Rao received a prestigious and highly competitive Space Technology Research Fellowship from NASA to conduct research on solid state electrolytes for lithium ion batteries. His computational research in our group is complemented with experimental work in the lab of our collaborator Prof. Yan Yao. Congratulations to Karun and we are all looking forward to the exiting results to come! For the full story and interviews with Karun, please visit:
University of Houston News
Cullen College of Engineering News
This Week@UH (Video)

Artwork selected for cover of Chemistry: A European Journal

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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!

Oral Presentation and Best Poster Award at the 2016 OChEGS Symposium

OChEGS16_QKD_PosterAward
As one of three students presenting in the area of Catalysis and Reaction Engineering, Sashank Kasiraju gave an excellent talk on "The nature of the active site of MoO3 for biomass hydrotreating, and ways to improve it" at the 2016 Annual Symposium organized by our UH Chemical Engineering Graduate Students (OChEGS). This event is our annual showcase of the best ongoing research projects and it is attended by a wide variety of industry representatives.

Another highlight of the event is the poster session, in which Quan Do (2nd from left) was recognized with one of four poster awards. Quan's poster was titled "Theoretical and Experimental Exploration of Non-Oxidative Methane Upgrade using Metal Hydrides as Hydrogen Storage Materials".

Finally, high school student Cindy Mai, who visited our group during Summer 2016 as participant of the ACS Project SEED Program also presented a poster on her summer research project. Her work on "Exploring the power of single atom alloys for breaking the nitrogen triple bond" was also mentored by Quan Do.

We congratulate everyone who was recognized at this event and we are looking forward to next year!

2016 Colt Refining Student Award for Yuying Song

Yuying
Congratulations to graduate student Yuying Song, who was selected by the International Precious Metal Institute (IPMI) as the winner of the 2016 Colt Refining Student Award!! This award honors Yuying's contributions to the computational design of bimetallic catalysts for new applications in the areas of low temperature emission control and biomass upgrade. Notably, Yuying has shown that Copper in a Palladium/Copper alloy shows increased reactivity for the dehydrogenation of alcohols to aldehydes, while maintaining little (or no) activity for the undesired decarbonylation side reaction. These findings were included in a recent JACS publication from our group. Her current work focuses on the design of coinage metal alloys for low temperature oxidation catalysts. More...

Samantha Bryant and Manuel Rojas receive UH PURS awards!

PURS
We congratulate Samantha Bryant and Manuel Rojas for being selected for a Provost Undergraduate Research Scholarship (PURS). With support through the University of Houston Office of Undergraduate Research Samantha will continue to work under the mentorship of Juan Manuel Arce Ramos and study the hydrodeoxygenation pathways of phenol on palladium catalysts. The process is relevant to the upgrade of sustainably grown biomass to biofuels and chemicals. Her research experience allows Samantha to develop her independent research skills and prepare her for her goal of entering a competitive PhD program after graduating from UH. Manuel receives his from the Engineering Undergraduate Research Scholarship (EURS) program and studies nitrogen activation on isolated metal sites, known as single atom alloys. Manuel's project is related to the Haber-Bosch process - a process that produces ammonia needed for the manufacture of fertilizer, but that also consumes more than 2% of the world's energy consumption. Improvements to nitrogen activation during the ammonia synthesis process can lower the energy requirements and contribute to securing access to food.

2nd Place at Vizapalooza 2016

Vizapalooza16
The UH Center for Advanced Computing & Data Systems (CACDS) held its 2nd Vizapalooza, a data visualization contest aimed to promote research synergy at UH. Our postdoc Hieu Doan entered with an image illustrating the electron density during methane activation and won the public vote for 2nd place! His award comes with an iPad Mini and sponsorship to attend the The International Conference for High Performance Computing, Networking, Storage and Analysis, SC16, in Salt Lake City, UT. Another postdoc from our group, Juan Manuel Arce Ramos, submitted a short movie showing propane activation on zirconia, but his contribution was unfortunately not selected for an award. Overall, it was a fun event and we're looking forward to competing next year again!