Aluminum (oxyhydr)oxide nanomaterials are a class of materials that are geochemical model systems that serve as precursors in syntheses and used extensively in water purification technologies. However, optimization of the synthetic routes to a range of aluminum (oxyhydr)oxide is hindered by the lack of fundamental understanding of how to chemically tune and control reaction conditions to meet desired products.  In this study, density functional theory is used in conjunction with thermodynamics modeling to obtain optimized geometries, electronic structure, vibrational properties, and enthalpies of formation of Keggin-based Al nano clusters and their heteroatom analogues.  Where possible, theoretical results are compared to published thermodynamics to ensure that predictions are reliable.  We report on results of systematic studies of Keggin molecule-ion interactions, and extrapolate the results to form suggestions for how to direct synthesis through controlled changes in the chemical environment.

Modeling aluminum nanoclusters in variable chemical environments with first-principles DFT and thermodynamics

255th National Meeting (2018)

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