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 (001) 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 orbitals inside every periodic F-center. We showed that MgO with periodic defects on the surface gains non-linear optical properties due to electride-like polarizable orbitals inside every defect. And most importantly, such defective structures are stable up to 1500K 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.

单原子催化是催化科学中的终极方法，这意味着催化剂的利用与效率一样高。

在本文中，我们建议一种新型的单原子（或单缺陷）催化剂– MgO（001）表面具有周期性缺陷–具有明显的非线性光学性质。这些缺陷的周期性通过活性位点浓度的增长导致催化剂活性的显着广泛提高。

在这项工作中，我们证明了在每个周期性F中心内都存在类似弥散的类似电子的轨道。我们证明，由于每个缺陷内部的类电子体可极化轨道，在表面具有周期性缺陷的MgO会获得非线性光学特性。而且最重要的是，即使在极端条件下，这种有缺陷的结构也能在高达1500K的应用范围内保持稳定，从而在广泛的应用场合中发挥作用。

我们考虑了多种（50％表面缺陷）和稀有缺陷（12.5％表面缺陷），它们都是潜在的单缺陷催化剂。