Towards the object-oriented design of active hydrogen evolution catalysts on single-atom alloys
Chuan Zhou, Jia Zhao, Peng Fei Liu, Jianfu Chen, Sheng Dai, Hua Gui Yang, P. Hu, Haifeng Wang
Abstract
Al, NiGa, and NiIn) were synthesized experimentally to test the reliability of the CATIDPy workflow, and they showed superior HER performance to bare Ni foam, indicating huge potential for use in real-world water electrolysis techniques. Perhaps more importantly, these results demonstrate the capacity of such a proposed approach for investigating unexplored chemical spaces to efficiently design promising catalysts without knowledge from the expert domain, which has far-reaching implications.
Topics & Concepts
CatalysisWorkflowPython (programming language)AlloyHydrogenChlorine atomHydrogen atomAtom (system on chip)InverseMaterials scienceActive siteChemical engineeringChemistryCombinatorial chemistryComputer scienceMetallurgyEngineeringMathematicsOrganic chemistryDatabaseEmbedded systemGeometryAlkylOperating systemMedicinal chemistryElectrocatalysts for Energy ConversionMachine Learning in Materials ScienceCatalysis and Hydrodesulfurization Studies