Bromate incorporation in calcite and aragonite

28 June 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The presence of bromine as a trace-element in calcium carbonate speleothems constitutes a useful proxy of past volcanic activity, thus helping to provide input parameters for climate model simulations and risk assessment. However, the chemical nature of bromine-containing impurities in the calcium carbonate phases forming speleothems is not understood, which limits interpretation of experimental measurements on speleothems. We present here a computer simulation study, based on quantum mechanical calculations, of the incorporation of bromine as BrO3- oxyanions in CaCO3 polymorphs calcite and aragonite. We discuss how the relative distribution of bromate anions and charge-compensating alkali-metal cations is determined by the interplay between an impurity binding effect (which is stronger for aragonite than for calcite, and changes in the order Li


calcium carbonate
computer simulations
density functional theory


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