Modeling Catalyst Surface Reactions

By Kimberly Mann Bruch, SDSC
An image of translucent globes connected by rods - meant to convey what chemical bonds look like

A team of Florida Agricultural and Mechanical University (FAMU) researchers recently utilized ACCESS allocations on Stampede2 at the Texas Advanced Computing Center (TACC) and Expanse at the San Diego Supercomputer Center (SDSC) at UC San Diego to model reactions on catalyst surfaces that have the possibility of producing renewable and clean energy and fuels. Their findings were recently published in a Physical Chemistry – Chemistry Physics Journal paper entitled Density Functional Theory Study of Bulk Properties of Transition Metal Nitrides

Assistant Professor of Physics Shyam Kattel, Associate Professor of Chemistry Beni Dangi, recent Ph.D. graduate Damilola Ologunagba (now a data scientist at Intel) and physics undergraduate student Michael Lynn authored the paper.

“ACCESS allocations allowed us to use supercomputers to model complex chemical processes otherwise not possible as we don’t have access to these high-performance machines on our campus,” Kattel said. “Stampede2 and Expanse gave us the power to gain atomic-level insight into how materials work and how chemical bonds are formed and broken – and share that with our students and postdoctorate researcher.”

Caption: Left to right: Bipin Lamichhane, postdoctoral researcher; Michael Lynn, undergraduate researcher; Shyam Kattel, principal investigator; Debit Subedi, doctorate student;  Muhammad Aslam, doctorate student; and Chidozie Ezeakunne, doctorate student.

The team specifically conducted first-principles density functional theory (DFT) calculations and microkinetic modeling to gain a fundamental atomic-level understanding of the reactions on catalyst surfaces for both research and education purposes.

“Working on supercomputers allowed me to generate data for my doctorate work, which was focused on modeling the chemical reactions on metal carbides and nitrides-based catalysts,” Ologunagba said. “Being able to use ACCESS resources enabled me to learn how to run expensive quantum chemical calculations using the Vienna ab-initio simulation package (VASP) on Stampede2.”

Our work on ACCESS supercomputers at TACC and SDSC is not just a theoretical pursuit but a practical and impactful endeavor that can pave the way for a sustainable and greener energy economy, benefiting society and the planet as a whole.

–Florida Agricultural and Mechanical University Assistant Professor of Physics Shyam Kattel

 The calculations mentioned by Ologunagba not only allowed her to conduct research for her own graduate dissertation but also to share that knowledge with other graduate and undergraduate students at Kattel’s research group and across the FAMU campus.

“These types of scenarios are exactly what we are all about at ACCESS,” said John Towns, ACCESS Coordination Office principal investigator. “One of our main goals for this National Science Foundation program is to provide resources to institutions across the country that are not only using supercomputing for research but also educating our future generations.”

Additional publications by the team include the following:

Journal of Physical Chemistry: A Density Functional Theory Study of Electrochemical Nitrogen Reduction to Ammonia on the (100) Surface of Transition-Metal Oxynitrides

Journal of Energy Chemistry: Identification and comparison of the local physicochemical structures of transition metal-based layered double hydroxides for high performance electrochemical oxygen evolution reactions

Project Details

Resource Provider Institution(s): Texas Advanced Computing Center (TACC), San Diego Supercomputing Center (SDSC)
Affiliations: Florida Agricultural and Mechanical University (FAMU)
Funding Agency: NSF
Grant or Allocation Number(s): CHE200036, The research was partially supported by National Science Foundation (grants CBET-2200456 and HBCU-UP 2055012). Partial support was also provided by NASA through the NASA Florida Space Grant Consortium (project #006981)

The science story featured here was enabled by the ACCESS program, which is supported by National Science Foundation grants #2138259, #2138286, #2138307, #2137603, and #2138296.

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