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 »


Quan Do wins Best Poster Award at the 2016 Southwest Catalysis Society (SWCS) Symposium

2016 SWCS Best Poster Award Quan Do
We congratulate 2nd year graduate student Quan Do (far left in the picture) for winning a SWCS Best Poster Award! Quan's poster was titled "Catalytic Dehydrogenation of Methane using Transition Metals as Hydrogen Storage Materials" and described his combined theoretical and experimental approach to discover novel processes for methane upgrade. The project is financially supported by a NSF CAREER Award. The SWCS spring symposium was hosted at the University of Houston and was attended by over 160 engineers, researchers and scientists from academia and industry. Read more in the Cullen College of Engineering News.

Juan Arevalo selected for SURF

To continue his work on optimizing bimetallic catalysts for the simultaneous oxidation of carbon monoxide and nitrogen monoxide, Juan Arevalo receives a University of Houston Summer Undergraduate Research Fellowship (SURF). The financial support allows him to conduct full time research during the summer. Juan is mentored by Yuying Song to work towards his goal of discovering better oxidation catalysts to treat low temperature diesel engine emissions.

Lars Grabow elected as 2nd Vice Chair of the CRE Division of AIChE

After serving the Catalysis and Reaction Engineering (CRE) division of AIChE as programming chair for the catalysis subdivision for 2 years, Lars Grabow has recently been elected as 2nd Vice Chair of the division. As member of the leadership team his goal is to keep the division attractive to existing and new members alike, and ensure a continued and balanced growth of the division membership with particular focus on student/postdoc and female members. He also envisions increasing community engagement through the use of online platforms to facilitate communication with and networking opportunities between division members. More...

Alex Pankiewicz’s Blog Post featured on

Undergraduate student and Tier One Scholar Alexander Pankiewicz participates in the UH Energy Ambassadors program and his blog post "The Paradox Of China -- Rising Standards Of Living, More Pollution" was recently featured on Read more in the Cullen College of Engineering News.

End of Year Celebration and Group Dinner

The group gathered for dinner at KPOP Houston to celebrate a very successful year 2015! There were numerous highlights, but most importantly, Hieu Doan, Byeongjin Baek, Arian Ghorbanpour and Hung Tran Vu graduated with their Ph.D. degrees. We are also welcoming Unmesh Menon and Juan Manuel Arce Ramos as new postdoctoral researchers in the group. Both joined in Novemeber 2015. Other notable events can be found in our News Archive for 2015.

Congratulations, Dr. Ghorbanpour

The third Ph.D. graduate from our group this semester is Arian Ghorbanpour. Congratulations, Arian! Arian was co-advised with Prof. Jeff D. Rimer and his dissertation is titled "Computational Modeling and Advanced Synthesis Techniques for the
Improved Design of Zeolite Catalysts". In his Ph.D. work Arian focused on zeolite ZSM-5, which has many industrial applications, and his results may guide the rational design of better zeolite catalysts in the future.

Congratulations, Dr. Baek!

Byeongjin Baek is the second student successfully graduating with a Ph.D. from our group. Congratulations! Byeongjin defended his thesis entitled "First-principles investigation of Bio-oil hydrodeoxygenation over Ru/TiO2" and is all set to continue his professional career at SABIC. We wish him all the best and a successful future.

Congratulations, Dr. Doan!

We congratulate and celebrate with Hieu A. Doan, who is the first student to graduate from our group. Today, Hieu successfully defended his dissertation titled "Computational Screening of Bifunctional Catalysts for CO and CH4 Oxidation". A large portion of his Ph.D. work was based on productive collaborations with Profs. Bert Chandler and Chris Pursell at Trinity University, and Profs. Stanko Brankovic and Bill Epling at UH. We're very proud of Hieu and wish him the very best for his future career. Since Hieu also received his B.S. in Chemical Engineering from UH there is only one thing left to say: Go Coogs!

Sashank receives AIChE CRE Travel Award to attend the 2015 Annual Meeting in Salt Lake City

Sashank Kasiraju has been selected as recipient of one of the AIChE CRE travel awards this year. The award includes a $400 check and a ticket to the CRE Division Dinner. Congratulations!
Sashank will present his PhD research at this year's AIChE conference in Salt Lake City in the session "Rational Catalyst Design II" on Thursday, Nov. 12, at 1:30 pm. The talk is titled "Towards Common Design Principles Between Hydrotreating Catalysts: A DFT Investigation of Furan Hydrodeoxygenation on Pure and Cobalt-Promoted MoO3(010) and RuO2(110)" and the abstract can be found here. More about his research goals and Sashank's path to chemical engineering is available in our college news section.

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...