A grand challenge spanning environmental and engineered nanomaterials in aqueous settings is molecular-level understanding of surfaces processes such as adsorption and dissolution. The inherent heterogeneity of solid-water interfaces, as well as the chemical complexity of ions in solution, preclude a single method. To this end, we use a tightly integrated theoretical and experimental approach, and adapt a density functional theory (DFT) and thermodynamics methodology to study reactions such as cation release from complex metal oxides, and oxyanion adsorption on mineral surfaces. The utility of the method is based on separating the overall reaction into elementary steps that are either purely calculable or purely available from experimental information, with the inclusion of analytical corrective terms that take into account changes in macroscopic parameters such as activity and pH. We discuss results applied to a range of nanomaterial-water systems, including compositional tuning studies of complex metal oxides, cation adsorption on mineral surfaces, and micronutrient release in nanomaterials used in agricultural applications. We aim to form chemically intuitive conclusions about how nanomaterial structure/composition couples with aqueous chemistry to give rise to trends in solid-water interfacial reactivity.

Building bridges between computational chemistry and experiment at the nanoscale: Surface processes in aqueous environments

ACS Spring Meeting 2021

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