A Quantum Dynamics Simulation of the Adsorption of Water/Oxygen on Perovskite Material

The stability of perovskite materials in humid conditions significantly hinders their practical deployment. This study employed ab initio molecular dynamics (AIMD) simulations based on the Car–Parrinello approach to elucidate the adsorption mechanisms within two systems: CH3NH3PbI3-15O2-2H2O and CH3NH3PbI3-15O2-5H2O. The findings indicate that in the system with a higher water content (5H2O), the degradation of the perovskite skeleton is more severe. Additionally, the adsorption energy of oxygen molecules significantly increases, along with more pronounced charge transfer between the oxygen and the perovskite material. The study also reveals that although water molecules contribute to the damage of the perovskite skeleton, oxygen molecules are the primary culprits. These insights not only clarify the specific impacts of various components in a mixed-gas environment on perovskite stability but also provide an essential theoretical basis for future modifications and optimizations of perovskite materials.