Single-atom catalysts for biosensing: Progress in theoretical and mechanistic understanding

Single-atom catalysts (SACs) coordinated with active centers formed by supporting materials have recently gained considerable attention because of their high catalytic activity, selectivity, stability, maximum atom utilization, and exceptional performance. The most vital aspect of SACs towards a wide range of applications is the intensive theoretical investigation to identify their active sites, reveal the catalytic mechanism, and establish the relationship between structure and activity. Computational calculations include distinct simulations, in which density functional theory (DFT) investigations are predominantly utilized to study SACs. SACs have been exploited in a variety of fields, including healthcare, food industry, medicine, and environmental remediation. The immense need for biosensors in a broad range of industries and fields, including diagnostics, environmental surveillance, and agriculture, has enabled the development of effective, reliable, and affordable biosensing devices. Notably, the applicability of SACs in biosensing has been less studied and is currently under investigation. In this review, we emphasize the interplay between SACs and the theoretical paradigm with a focus on its biosensor applications.