Despite the importance of the atomic layer deposition (ALD) technique for developing thin films of various inorganic materials with the precisely controlled thickness, the detailed mechanistic pathway and thermodynamics of the ALD processes are not fully understood. In this study, the first principles density functional theory calculations for ALD of Al₂O₃ are employed to explore the reaction thermodynamics and kinetics in the chemical adsorption of precursors during the cycles.

To find synergistic combinations on solid surfaces are the essence in the design of performant solid catalysts. However, they have been hardly predictable. In the presentation, I will demonstrate that a combination of high-throughput experiments and data science is a very powerful tool in combinatorial catalyst design, using our recent research as an example.