Excellence in research: transition metal carbides and nitrides supported single-atom catalysts for aqueous-phase methanol reforming

The National Science Foundation awarded Florida A&M University $271,485 on April 15, 2026, under the Engineering program (CFDA 47.041) to conduct computational and experimental research on single-atom catalysts supported on transition metal carbides and nitrides for aqueous-phase methanol reforming to hydrogen production.

The project combines density functional theory calculations, machine learning methods, and scanning tunneling microscopy/spectroscopy measurements to investigate the stability, electronic structure, and reaction mechanisms of platinum, palladium, rhodium, and nickel single-atom catalysts deposited on various transition metal carbides and nitrides. Theoretical calculations will be validated against experimental measurements to establish structure-activity relationships and identify active sites in the aqueous-phase reforming process.

The award supports research and education opportunities for underrepresented African American students in computational sciences while strengthening FAMU's research capability as a Historically Black College and University. Place of performance is Tallahassee, Florida, with period of performance through February 28, 2027.

Abstract

Hydrogen, a clean fuel, is primarily produced from fossil resources via the catalytic reforming of hydrocarbons at high temperatures. Alternatively, IT can be produced more efficiently at low temperature through the aqueous-phase reforming of simple alcohols such as methanol. The project explores the feasibility of hydrogen generation from methanol (a renewable feedstock) as facilitated by novel catalysts designed to work efficiently at low temperatures in liquid environments. Concomitantly, the project lays the groundwork for a multidisciplinary research program providing research and education opportunities for underrepresented african american students in the area of computational sciences, while more broadly strengthening the research capability of florida agricultural and mechanical university (FAMU), a historically black college and university (HBCU). The study involves a combined computational and experimental study of aqueous-phase reforming of methanol (APRM) on single-atom catalysts (SACS) supported on low-cost transition metal carbides (TMCS) and nitrides (TMNS). SACS are an emerging class of materials that offer near 100% metal utilization and possess the combined advantages of homogeneous and heterogeneous catalysts. Theoretical calculations will be validated with experimental measurements to unravel the stability and structure-activity relationships of PT, PD, RH, and NI SACS supported on transition metal carbides and nitrides (TMCS and TMNS). The project embraces three objectives: 1) investigation of stability and electronic structure of SACS deposited on various TMCS and TMNS via density functional theory (DFT) calculations, machine learning (ML) methods, and scanning tunneling microscopy/spectroscopy (STM/STS) measurements in ultrahigh vacuum; 2) identification of active sites and reaction mechanisms of APRM on stable SACS through DFT simulations of reaction energetics associated with catalyst structures identified by in-situ and EX-situ STM; and 3) application of kinetic monte carlo (KMC) simulations and results of gas-liquid batch reactor experiments to identify promising SAC candidates for APRM. The atomistic understanding of structure compositions and stability of SACS, as well as the mechanistic insight of APRM obtained from this project, is expected to be transferable to other SAC configurations and other alcohol reforming reactions. Beyond the technical aspects, the project involves educational and outreach activities focused on minorities and underrepresented groups ranging from K-12 through graduate students, and involving student interactions with local high-schools, tallahassee community college, and the FAMU affiliated developmental research school. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the foundation's intellectual merit and broader impacts review criteria.- subawards are not planned for this award.