Lead zirconate titanate (PZT) is a widely used piezoelectric and ferroelectric material with applications ranging from actuators in fuel injectors to ferroelectric random-access memories. Hydrogen is known to cause degradation in most metals through a ductile-to-brittle transformation called hydrogen embrittlement. Similarly, piezoelectric materials have also been found to degrade through hydrogen exposure, not only due to embrittlement, but also through reduced polarity and Pb migration. This gives rise to the need of understanding the behavior of hydrogen in piezoelectric material. This research presents the initial results of a study which aims to simulate hydrogen diffusion in PZT using multi-scale simulation techniques. First-principles calculations were done to determine the possible hydrogen occupancy locations in the PZT lattice. For these locations we calculated the effect on polarization and the dimensions of the PZT lattice by dissolved hydrogen and predicting paths available for the escape of hydrogen atoms. These results will serve as a basis for future nudged elastic band calculations to determine the diffusion characteristics for the individual diffusion steps, which can in turn be used to predict the bulk diffusion characteristics with kinetic Monte Carlo simulations.