Enhanced Selectivity by Planar Hyper‐Coordinate Transition Metals for Biosensing

ABSTRACT Selectivity in sensitive biosensing requires avoiding multi‐enzyme‐like activity, but suppressing the multi‐enzyme‐like activity of transition metals remains challenging. Recently, planar hyper‐coordinate states have led to an emerging family of 2D materials with strong planar confinement. Here, we propose a possible strategy to enhance the selectivity of biosensing using planar hyper‐coordinate transition metals, and verified our strategy through simulations of the planar hyper‐coordinate 2D materials ScCN 3 B 6 and the non‐planar 2D material YCN 3 B 6 for the adsorption of biomolecules, including adenosine, ascorbic acid, and nucleobases. Breaking the planar confinement of ScCN 3 B 6 leads to enhanced adsorption of analytes. In contrast, YCN 3 B 6 does not show selectivity in the same systems compared with ScCN 3 B 6 . Therefore, whether the planar confinement is broken provides a possible route to enhance selectivity. Moreover, the arrangement and synergy of transition metal active sites improve the adsorption energy to specific molecular structures. The development of planar hyper‐coordinate transition metals opens a fertile playground for highly selective label‐free biosensing.