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 »


Audrey Wang selected as an NSF Graduate Research Fellowship Program Recipient


One of the group's undergraduate students, Audrey Wang, has won an NSF Graduate Research Fellowship! The NSF GRFP is known as the gold-standard for STEM fellowships in the US, and Audrey believes that winning the award reflects highly not only on her own work and potential but also on the research and knowledge of the laboratories in which she has 'grown up' (the CCIC and the Yao Research Group). Audrey has decided to decline the award in order to explore different fields within ABB, a company that works in the robotics, industrial automation, power transmission and distribution, and sustainable technology spaces.

More about the story can be found here:

Third Prize at the 56th TcSUH Student Symposium


Audrey Wang (the 2nd from the right in the front row), an undergraduate student working in collaboration between the Yao Research Group and the UH CCIC Group, presented her Senior Honors Thesis research at the 56th Texas Center for Superconductivity at the University of Houston Student Symposium. Audrey won third prize for her presentation "An Ab Initio Investigation of Structure-Function Relationships in Solid-State Electrolytes," an unusual achievement for an undergraduate student.

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)

Our groups work on vehicle emissions technology continues with a new DOE NETL grant

We continue to provide theoretical support and guide experimental catalyst design efforts to the team lead by Prof. Mike Harold with a new DOE NETL grant worth $2.1M. UH is joined by Prof. Bill Epling from the University of Virginia (UVA), Oak Ridge National Laboratory (ORNL), the Southwest Research Institute (SwRI) and engineers from Fiat-Chrysler Automobiles Inc. and Johnson Matthey Inc. For more details on our research goals and possible impact on the future personal transportation please read the UH News Release or this article in The Daily Cougar.

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.

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

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

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)