Tetragonal BaTiO3 with a high dielectric property
is
used as the principal material for multilayer ceramic capacitors (MLCCs),
a core component of state-of-the-art electronic devices. However,
Ba2+ at BaTiO3 surfaces can be dissolved in
aqueous-based media, and such chemical instability has been a major
obstacle to environmentally friendly aqueous-based MLCC processes.
To understand the behavior of Ba2+ dissolution, we investigated
H2O(l) and (H+ + Cl–)(aq.)
adsorption on the single crystal surfaces of BaTiO3(100),
(111), and (110) using density functional theory calculations. We
found that the onset pH for Ba2+ dissolution is 1.65, 2.46,
and 3.18 for BaTiO3(100), (111), and (110), respectively,
indicating that the thermodynamics of Ba2+ dissolution
are facet dependent. The onset pH and the coordination number (CN)
of Ba on each surface shows a linear correlation, suggesting that
the CN of Ba is a critical factor that can predict the Ba2+ dissolution thermodynamics.