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 multi-center 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 referred as single-atom catalysts.
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NSF, Division of Chemistry (CHE)
Utah State University
NSF, Division of Chemistry (CHE) 1664379
Deciphering Delocalized Bonding in Excited States, Solvated Species and Novel 0-, 1-, 2-, and 3-Dimensional Chemical Systems
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Kulichenko, M., Fedik, N., Steglenko, D., Minyaev, R. M., Minkin, V. I., & Boldyrev, A. I. (2020). Periodic F-defects on the MgO surface as potential single-defect catalysts with non-linear optical properties. Chemical Physics, 532, 110680. https://doi.org/10.1016/j.chemphys.2020.110680
This work is licensed under a Creative Commons Attribution 4.0 License.
Boldyrev, A. I., & Kulichenko, M. (2021). Data from: Periodic F-defects on the MgO surface as potential single-defect catalysts with non-linear optical properties. Utah State University. https://doi.org/10.26078/ESFJ-4D16
Additional FilesREADME.txt (2 kB)
multiple_defects_for_ssadndp.zip (245 kB)
multiple_defects_opt.zip (226 kB)
no_defects_opt.zip (2451 kB)
rare_defects_for_ssadndp.zip (4992444 kB)
rare_defects_opt.zip (219 kB)