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.
Author ORCID Identifier
Alexander I. Boldyrev https://orcid.org/0000-0002-8277-3669
Maksim Kulichenko https://orcid.org/0000-0002-6194-3008
.zip, .txt, .out, .xml, .log
File will need to be unzipped.
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
See the README.txt file.
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)