James Fisher, Declan Leahy, Jun Jie Lim, Emily Astles, Jacobo Salvatore, Richard Thomson
Question banks: credit? Or debit? A qualitative exploration of their use among medical students
BMC medical education
application renewable energy oxidationreduction reaction orr oxygen evolution reaction oer two crucial reactions singleatom catalysts sacs based metaldoped graphene widely employed due high activity high atom utilization efficiency however catalytic activity significantly influenced different metals local coordination making challenging efficiently screen either experimental density functional theory dft calculations address issue study employed combination dft calculations machine learning dftml investigate rare earthmodified carbonbased renxc6x electrocatalysts based computational data 75 catalysts trained two ml models capture underlying patterns physical properties overpotential subsequently candidate catalysts screened leading discovery four orr catalysts nine oer catalysts five bifunctional electrocatalysts thoroughly validated stability lastly integrating ml models shap analysis framework revealed influence atomic radius pauling electronegativity features catalytic activity additionally analyzed physicochemical properties potential catalysts dft calculations revolutionary dftml approach provides crucial driving force design synthesis potential catalysts subsequent studies