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We studied structural and dynamical properties of H +  absorbed in Mg 2 SiO 4  by ab-initio molecular dynamics. We first calculated the T = 0 equation of state of pure forsterite as a function of pressure, and we determined the relative stabilities of the olivine, p-spinel, and spinel polymorphs. The results show that the ab-initio model successfully reproduces the known structural properties of the system. In the protonated phases, in agreement with experimental evidence, our computations show that H +  is absorbed preferentially in the β-spinel phase. The most stable absorption site is located close to the O1 atom, which is coordinated by five Mg 2+  cations and not directly bound to Si. In addition to this stable absorption site, the computation reveals othe|r low-energy positions, forming an extended network of hydrogen bonds, that could play an important role in the diffusion of H +  in β-spinel. We analyze the dependence of structure and dynamics of the pure and protonated phases as a function of temperature and pressure.

Structure and dynamics of protonated Mg 2 SiO 4 : An ab-initio molecular dynamics study