Abstract: Understanding the Pt-nanoparticle Deposition on Polymer Surface and Their Role as Cocatalyst for Hydrogen Evolution Reaction
Light assisted formation of fuels such as H2 is becoming a viable energy conversion technology based on efficient platforms created from inexpensive and easily scaled materials. Soft polymeric bulk-heterojunction (BHJ) materials with platinum nanoparticles (Pt-NPs) offer an exceptional opportunity to develop photocathode and cocatalyst materials for efficient hydrogen evolution reaction (HER) due to their synthetically tunable optical and electrical transport properties, long charge carrier lifetimes, and compatibility with solution-based, scalable manufacturing. In this presentation, I will discuss our joint experimental and theoretical studies focusing on understanding the photoelectrochemical deposition of Pt-NPs on BHJ active layers, as well as the HER related properties of Pt-NP/polymer cocatalysts in electrolyte solutions under applied potentials. These include the locations of active catalytic sites, the charge transfers from P(NDI2OD-T2) polymer to Pt-NP and then to the adsorbed hydrogen, the free energy change of hydrogen adsorption, and their correlations with the Pt-NPs sizes and shapes, their initial deposition locations, and applied potentials. The possibility to apply machine learning models to unveil non-linear relationships among different descriptors will also be discussed.