biostudies-literatureGhaderzadeh SEngineering and Physical Sciences Research Council9216-9224https://www.ebi.ac.uk/biostudies/studies/S-EPMC12903112biostudies-literatureUnknown18(5)Single-atom catalysts (SACs) have transformed the field of heterogeneous catalysis by enabling efficient utilization of metal atoms and enhancing the selectivity and activity of chemical reactions. The propensity of metal atoms to aggregate into nanoclusters complicates the consistent production of SACs and creates challenges in understanding their interactions with naturally defected supports. Based on the example of platinum SACs on hexagonal boron nitride, this study combines ab initio computational methods with kinetic nucleation model to propose a route to controlled fabrication of SACs through defect engineering. It shows that diffusion barriers obtained for an isolated SAC on pristine surface do not represent realistic growth conditions and highlights the importance of accounting foACS applied materials & interfacesPlatinum Atoms Dynamics on the Surface of Hexagonal Boron Nitride Containing Vacancy Defects.PMC12903112EP/V000055/1Alves Fernandes JBesley ETheis WPopov IGhaderzadeh SKhlobystov ANfalsePlatinum Atoms Dynamics on the Surface of Hexagonal Boron Nitride Containing Vacancy Defects.Single-atom catalysts (SACs) have transformed the field of heterogeneous catalysis by enabling efficient utilization of metal atoms and enhancing the selectivity and activity of chemical reactions. The propensity of metal atoms to aggregate into nanoclusters complicates the consistent production of SACs and creates challenges in understanding their interactions with naturally defected supports. Based on the example of platinum SACs on hexagonal boron nitride, this study combines ab initio computational methods with kinetic nucleation model to propose a route to controlled fabrication of SACs through defect engineering. It shows that diffusion barriers obtained for an isolated SAC on pristine surface do not represent realistic growth conditions and highlights the importance of accounting fo2026-01-01T00:00:00Z2026 Feb2026-07-15T17:30:28.138Z2026-07-07T03:09:49.616ZS-EPMC129031124159221510.1021/acsami.5c22977