Periodic F-Defects on the MgO Surface as Potential Single-Defect Catalysts with Non-Linear Optical Properties
NSF, Division of Chemistry (CHE) 1664379
NSF, Division of Chemistry (CHE)
Single-atom catalysis is the ultimate approach in catalysis science which implies the utilization of a catalyst is as efficient as it gets.
In this paper we suggest a new type of a single-atom (or single-defect) catalyst – MgO with periodic defects on the (0 0 1) surface – which possesses noticeable non-linear optical properties. Periodicity of these defects leads to the significant extensive increase in the activity of a catalyst by growth of the concentration of active sites.
In this work we showed the presence of diffuse electride-like multicenter bonds inside every periodic F-center. We also discovered that MgO with periodic defects on the surface gains non-linear optical properties due to electride-like polarizable bonds inside every defect. And most importantly, such defective structures are stable up to 1500 K opening wide range of applications even in extreme conditions.
We considered both multiple (50% surface defects) and rare defects (12.5% surface defects) which are potential single-defect catalysts similar to ones that are reffered as single-atom catalysts.
Kulichenko, Maksim, et al. “Periodic F-Defects on the MgO Surface as Potential Single-Defect Catalysts with Non-Linear Optical Properties.” Chemical Physics, vol. 532, Apr. 2020, p. 110680, doi:10.1016/j.chemphys.2020.110680.