Career: understand and regulate surface segregation of high-entropy oxides for enhanced catalysis

The National Science Foundation Division of Materials Research awarded Florida Institute of Technology Inc. $391,948 on July 1, 2026, to conduct research on surface segregation of high-entropy oxides for enhanced catalysis, a CAREER project grant under the Mathematical and Physical Sciences program (CFDA 47.049).

The research generates knowledge regarding atomic structures of high-entropy oxides—extremely thin metal films containing five or more cations—which outperform conventional metal oxides as electrocatalysts in applications including solid oxide fuel cells and water-to-hydrogen peroxide conversion. The project integrates computational and experimental approaches to understand how different cations distribute across varying oxide compositions and to predict and control surface structures that drive electrocatalytic performance. Research outcomes will provide guidance on leveraging surface behaviors to enhance electrocatalysis. The project integrates research and education to cultivate future professionals with interdisciplinary skills in STEM.

Performance occurs in Melbourne, Florida, with a period of performance extending from July 1, 2026, through June 30, 2031.

Abstract

Non-technical summary this research project is generating new knowledge regarding the atomic structures of high entropy oxides, which are special, and extremely thin metal films containing five or more positively charged atoms, which are known as ?cations?. These extremely thin high entropy oxides outperform conventional metal oxides in many ways, including as electrocatalysts, which simply means they are really good at accelerating electrochemical reactions in things like solid oxide fuel cells. This also means high entropy oxides can serve as more effective agents to facilitate other chemical reactions, such as converting water into hydrogen peroxide. This proposal hypothesizes performance of high entropy oxides as electrocatalysts depends heavily on surface structures which can differ significantly from the microstructures found inside. This research is studying how different cations are distributed in high entropy oxides with varying compositions, while also exploring effective approaches to accurately predict their response. This project is chiefly focused on precisely controlling and understanding how different surface structures impact the electrocatalytic performance, and providing guidance on how to utilize surface behaviors to achieve enhanced electrocatalysis. In addition to scientific advancement and technological development, this project is integrating research and education to cultivate future professionals with interdisciplinary skills, with the goal of generating a positive and lasting impact on stem industries in the vicinity. Technical summary mechanistic understanding and precise control of surface segregation are critical for regulating interfacial behavior during electrocatalysis among high entropy oxides. This project is bridging the GAP by synergistically integrating computational and experimental approaches, including but not limited to density functional theory calculations, metropolis monte carlo simulations, synthesis and characterization of high entropy oxides, electrochemistry, machine learning, and microkinetic modeling. These combined research efforts are generating atomistic insights into the surface segregation behavior of high entropy oxides for the purposes of developing effective frameworks for screening optimal formulations across multidimensional compositional space, and providing general guidance on how to rationally design them for optimized energy conversion. This research is unlocking the vast design space of high entropy oxides, while providing opportunities to develop electrocatalysts with improved stability, activity, and selectivity. Additionally, this work is replacing passive learning in classrooms with engaging environments that help students develop skills in critical thinking and effective communication. The interdisciplinary nature of this project is contributing to the training of students and to growing professionals in the science and engineering workforce with the skills needed to tackle the most pressing scientific challenges of local stem industries both today and tomorrow. 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.