Density Functional Calculations of the Formation of Single-Layered Magnesium Hydroxide as a Brucite Model

Abstract

We applied quantum chemical ab initio methods to study the mineralization of Mg(OH)2 under a monolayer template. Theoretical studies have postulated that (I) the formation of a Mg-O-Mg bridge during dimerization of two Mg(OH)2 molecules proceeded with no potential barrier and that (II) a solvent has little effect on the reaction path of mineralization. It has been confirmed that the polymerization of Mg(OH)2 monomer leads to a layered Mg(OH)2 spontaneously.