First-principles Study on Water Dissociation in Grain Boundary of MAPbI3 Perovskite

M. A.A. Asad, K. Sato, K. Tsuruta

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1 Citation (Scopus)


Using first-principles calculation, we investigate water-dissociation dynamics in a Σ5 tilt grain boundary (GB) of Methyl-Ammonium Lead Triiodide (MAPbI3) perovskite. We find that the water dissociation process undergoes with two-step reaction at the GB: one of H ions of a water molecule that segregates into the GB is dissociated, migrates along the GB, and is attracted by an N atom in the MAPbI3, following the H-ion release from the ammonium. The process thereby generates OH- ion and, in turn, leads to possible initiation of the degradation for crystallinity in the perovskite.

Original languageEnglish
Pages (from-to)1965-1971
Number of pages7
JournalMRS Advances
Issue number36
Publication statusPublished - 2019


  • corrosion
  • grain boundaries
  • modeling
  • perovskites
  • simulation

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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