5 years ago

Collective Molecular Mechanisms in the CH3NH3PbI3 Dissolution by Liquid Water

Collective Molecular Mechanisms in the CH3NH3PbI3 Dissolution by Liquid Water
Simone Meloni, Alessio Filippetti, Maria Ilenia Saba, Claudia Caddeo, Alessandro Mattoni
The origin of the dissolution of methylammonium lead trihalide (MAPI) crystals in liquid water is clarified by finite-temperature molecular dynamics by developing a MYP-based force field (MYP1) for water–MAPI systems. A thermally activated process is found with an energy barrier of 0.36 eV consisting of a layer-by-layer degradation with generation of inorganic PbI2 films and solvation of MA and I ions. We rationalize the effect of water on MAPI by identifying a transition from a reversible absorption and diffusion in the presence of vapor to the irreversible destruction of the crystal lattice in liquid due to a cooperative action of water molecules. A strong water–MAPI interaction is found with a binding energy of 0.41 eV/H2O and wetting energy of 0.23 N/m. The water vapor absorption is energetically favored (0.29 eV/H2O), and the infiltrated molecules can migrate within the crystal with a diffusion coefficient D = 1.7 × 10–8 cm2/s and activation energy of 0.28 eV.

Publisher URL: http://dx.doi.org/10.1021/acsnano.7b04116

DOI: 10.1021/acsnano.7b04116

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