CAREER: Engineering Earth-abundant and corrosion-resistant water oxidation electrocatalysts

Hydrogen is a vital chemical feedstock for the chemical industry. It is essential in applications ranging from fuel production to manufacturing plastics and fine chemicals. Hydrogen can be produced by water electrolysis, which uses electricity to split water into hydrogen and oxygen. However, today’s water-splitting technologies use expensive and scarce metals. They gradually degrade under harsh operating conditions, which reduces performance, increases costs, and slows the adoption of water electrolysis. The reasons why the metals degrade are unclear, which makes it difficult to design alternatives. This project will develop new computational methods to understand how and why metals dissolve during water electrolysis. Machine-learning and AI models will identify pathways leading to material breakdown. The results will support the design of longer-lasting electrodes made from Earth-abundant elements. The advances could reduce costs and accelerate sustainable hydrogen technologies. Reducing reliance on scarce materials and producing affordable clean hydrogen will strengthen U.S. energy security, advanced manufacturing, and economic competitiveness. The project will provide education and outreach that expand undergraduate research opportunities and participation in computational materials design, particularly in West Texas rural communities. This project will establish a predictive understanding of the relationship between catalytic activity and material stability in oxygen evolution electrocatalysts operating in acidic environments. The mechanisms governing catalyst degradation and surface dissolution remain poorly understood and are not reliably captured by existing theoretical frameworks. The project will employ machine-learning–accelerated electronic structure simulations to explicitly model reaction pathways for oxygen evolution and surface corrosion processes at the atomic scale. Density functional theory calculations will be benchmarked against experimental thermodynamic and kinetic data where possible, enabling quantitative evaluation of electrochemical reaction barriers and dissolution energetics. The resulting framework will be applied to identify Earth-abundant oxide catalysts that exhibit improved activity–stability tradeoffs, providing mechanistic insight into electrocatalyst degradation, and guiding the rational design of durable anodes for water electrolysis. The fundamental knowledge generated by this work will advance computational electrochemistry and enable more reliable prediction of catalyst performance in demanding electrochemical environments. The project will develop a new course focused on project-based learning, which will equip students with skills needed to succeed in the interdisciplinary field of computational sciences. The project will also bolster public scientific literacy and public engagement with science and broaden participation in STEM through targeted activities for middle-school students in rural West Texas. 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. NSF Award ID: 2541697 | Program: 01002627DB NSF RESEARCH & RELATED ACTIVIT | Principal Investigator: Joseph Gauthier | Institution: Texas Tech University, LUBBOCK, TX | Award Amount: $613,347 View on NSF Award Search: https://www.nsf.gov/awardsearch/show-award/?AWD_ID=2541697 View on Research.gov: https://www.research.gov/awardapi-service/v1/awards/2541697.html