Tunable Catalytic Performance of Palladium Nanoparticles for H<sub>2</sub>O<sub>2</sub> Direct Synthesis via Surface-Bound Ligands
Lucas Freitas de Lima e Freitas, Begoña Puértolas, Jing Zhang, Bingwen Wang, Adam S. Hoffman, Simon R. Bare, Javier Pérez‐Ramírez, J. Will Medlin, Eranda Nikolla
Abstract
There is a critical need for sustainable routes to produce hydrogen peroxide, H2O2. A promising approach involves direct synthesis from molecular hydrogen and oxygen at (sub)ambient temperatures using unmodified supported Pd catalysts, which are limited by low selectivities. Controlling the environment of Pd active sites via surface ligands is shown to enhance selectivity. Trends among a myriad of surface ligands (i.e., phosphines, thiols, weakly bound molecules) suggest that those containing H-bonding groups lead to the highest H2O2 production, potentially by affecting reaction energetics via H-bonding with key intermediates. These insights lay the groundwork for ligand design to achieve the optimal catalyst performance for H2O2 synthesis.