Electron-Rich Oxide Surfaces

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NON-TECHNICAL DESCRIPTION: From catalysis to photovoltaics, metal oxide surfaces are commonplace elements of materials design. In catalysis, metal oxides are employed as supports for catalysts. In photovoltaics, they constitute electrode materials. A trend in current research efforts is to find inexpensive modifications to metal oxides so that specific properties of the complex material can be achieved. This goal is particularly important for the catalysis industry, in which the oxide support can be orders of magnitude less expensive than the catalyst. Enabled by state-of-the-art computer simulations and imaging/spectroscopy techniques, this project aims at finding energy-efficient and inexpensive modifications to aluminum oxide that can alter its electronic behavior allowing it to become electron rich. Electron richness is an interesting general property of materials which can be used to boost catalyst performance as well as photovoltaic function. The research is carried out by training university-level students under the supervision of the PI and co-PI, and it is supported by an outreach program involving training high school students in materials modeling and imaging from low-income backgrounds during the summer.TECHNICAL DETAILS: The goal of the project is to devise simple ceramic engineering processes to fabricate electron-rich gamma alumina surfaces. The goal is pursued in tandem by quantum-mechanical calculations based on periodic density functional theory and by materials synthesis, imaging, and spectroscopy. Alumina nanoparticles of different sizes are being doped with phosphorus and nitrogen with the aim of placing the dopant subsurface, sheltered from atmospheric oxygen. On the theory side, high-throughput calculations are analyzing a large number of possible configurations of the alumina surface and dopant location.