  Aqueous zinc (Zn)-ion batteries (AZIB) are promising candidates for the
next-generation energy store systems due to their high capacity and low cost.
Despite their nominal performance, Zn anodes tend to rapidly develop dendrite
and fracture, leading to substantial capacity loss and cycling stability
failure. Well-controlled coating using organic-inorganic hybrid molecules is
highly promising to substantially improve their chemo-mechanical stability
without compromising their performance. We herein present a critical assessment
of the chemical and mechanical stability of alucone-coated Zn surfaces using
first-principles simulations. Negative adsorption energies indicate strong
cohesive strengths between alucone and the selected Zn surfaces. Energetically
favorable alucone coatings are further verified by charge transfer at
interfaces as seen through Bader charge analysis. Negative surface stress
profiles at alucone coated interface are mostly responsible for surface
reconstruction. The contributions of surface elastic constants are dependent on
the selection of slip planes and the thickness of the thin film. By considering
plane stress conditions, we calculate the mechanical properties which indicate
the ductility of the alucone-coated basal thin film.
