Coexistence of Cationic and Anionic Phosphate Moieties in Solids: Unusual but Not Impossible
Christian Dreßler,
Jonas Hänseroth,
Daniel Sebastiani
Abstract:Phosphoric acid is commonly known either as a neutral molecule or as an anion (phosphate). We theoretically confirm by ab initio molecular dynamics simulations (AIMD) that a cationic form H 4 PO 4 + coexists with the anionic form H 2 PO 4 − in the same salt. This paradoxical situation is achieved by partial substitution of Cs + by H 4 PO 4 + in CsH 2 PO 4 . Thus, H n PO 4 acts simultaneously as both the positive and the negative ion of the salt. We analyze the dynamical protonation pattern within the unusual h… Show more
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