Metal hydroxo and oxo clusters exist in a vast array of structural forms under aqueous conditions, and some of these clusters have recently been used in sustainable techniques for making metal oxide thin films. Understanding the vast array of metal hydroxo and oxo clusters formed in aqueous solutions is a long-standing challenge in geochemistry with broad consequences for the environment and technology. There is no universal understanding for the formation of specific clusters over others, and discovery of new clusters is still rare and serendipitous. Quantum mechanical calculations can be used to understand the stability of clusters; however, computing the stability of different cluster species is complicated by a lack of understanding of cluster protonation state and counterion affinity in solution. In this study, we examine the effect that counterions have on the stability of different aluminum hydroxo and oxo clusters using quantum mechanical (QM) computations. Our results show that the inclusion of counterions in computational models is essential, and the inclusion of counterions can provide a more accurate picture of the stability trends that dictate the stability of clusters.<br/>

Understanding the effect of counterions on the hydrolysis of aqueous aluminum hydroxo clusters using QM computations

253rd National Meeting (2017)

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