![]() ![]() Broadly, systems containing more charge dense ions were found to exhibit fewer PTEs than those containing ions of lower charge density. A fundamental understanding of composition-structure-activity relationships for mixed-metal Ni-Co and Ni-Co-Fe (oxy)hydroxides is important to guide the design of advanced OER catalysts. Only three PTEs were identified in the entire simulation data of the uranium dihydroxide system, indicating the clear impact of the increased charge density of the hexavalent uranium ion on the strength of metal–oxygen bonds in aqueous solution. Nickel-, cobalt-, and iron-based (oxy)hydroxides comprise the most-commonly studied electrocatalysts for the oxygen-evolution reaction (OER) in alkaline solution. For all alkaline earths, intrashell PTEs which occurred outside of the first solvation shell were most prevalent. Proton transfer events (PTEs) were recorded and were found to be most prevalent in the strontium hydroxide systems, likely due to the low charge density of the ion and the consequent lack of hydroxide coordination. When applied to systems containing additional hydroxide ions, the methodology revealed increased bond lengths in all systems. Calculated mean M–O bond lengths in the first solvation shell of the aquo systems compared very well to existing experimental and computational literature, with bond lengths well within values measured previously and coordination numbers in line with previously calculated values. Ab initio molecular dynamics (AIMD) simulations of the Mg 2+, Ca 2+, Sr 2+ and UO 2 2+ ions in either a pure aqueous environment or an environment containing two hydroxide ions have been carried out at the density functional level of theory, employing the generalised gradient approximation via the PBE exchange–correlation functional. ![]()
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