Benchmarking Gas Binding to Pd(0) Entatic States via High-Pressure In-Crystallo Synthesis and Crystallography

We propose an innovative approach combining in-crystallo synthesis and high-pressure crystallography to study gas binding to Pd(0) complexes, with a particular focus on hydrogen activation. Our study centers on the formation of a highly bent Pd(0) complex, representing the entatic state for oxidative addition in cross-coupling catalysis. This complex will be synthesized within the crystal lattice, allowing for direct structural characterization. Using a diamond anvil cell as a gas dosing system, we will introduce H₂, He, and Ne to probe their binding affinities and structural effects on Pd(0). By systematically benchmarking these interactions, we aim to gain fundamental insights into gas binding and activation mechanisms, which could lead to advances in catalyst design, hydrogen storage, and energy-efficient industrial processes. Our findings will provide a deeper understanding of Pd-mediated transformations, aiding the development of more selective and sustainable catalytic systems.