Combining AI and automation towards the prediction of crystal structure landscapes

The composition of reaction mixtures strongly influences the structural evolution and performance of noble metal-based catalysts. In this work, we compared the effect of the simultaneous presence of CO and NO on the noble metal state and CO oxidation activity of Pt/Al₂O₃ and Pt/CeO₂ catalysts under close-to-stoichiometric conditions using complementary in situ/operando X-ray and infrared spectroscopic techniques.

Due to its peculiar properties and strong interaction with noble metals, ceria is widely used as a catalyst support for numerous applications. In this work, morphologically pure and highly crystalline ceria nanocubes and nanorods were prepared to systematically investigate both the impact of the support morphology and Pd–Pt interaction degree on the noble metal-support interplay during CO oxidation.

We report an automated strategy to conduct RAFT copolymerizations using a Chemspeed robotic platform capable of executing batch, incremental, and continuous monomer addition workflows under inert conditions. Copolymerizations of oligo(ethylene glycol) acrylate with benzyl acrylate (as a control) and fluorescein o-acrylate were conducted in toluene, THF, and DMF, with reaction progress monitored via ¹H NMR spectroscopy at defined intervals.