Description

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.

OCLC

1259550938

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .out, .xml, .log

Viewing Instructions

File will need to be unzipped.

Publication Date

6-30-2021

Funder

NSF, Division of Chemistry (CHE)

Publisher

Utah State University

Award Number

NSF, Division of Chemistry (CHE) 1664379

Award Title

Deciphering Delocalized Bonding in Excited States, Solvated Species and Novel 0-, 1-, 2-, and 3-Dimensional Chemical Systems

Methodology

See the README.txt file.

Referenced by

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

Language

eng

Code Lists

N/A

Comments

File descriptions:

Folder "multiple_defects_for_ssadndp" contains failes for SSAdNDP calculations of MgO slab with multiple deffects on the surface.

Folder "multiple_defects_opt" contains optimized MgO slab with multiple defects on the surface.

Folder "no_defects_opt" contains MgO slab without defects.

Folder "rare_defects_for_ssadndp" contains files for SSAdNDP calculations of MgO slab with rare deffects on the surface.

Folder "rare_defects_opt" contains optimized MgO slab with rare defects on the surface.

Disciplines

Chemistry

License

Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.

Identifier

https://doi.org/10.26078/ESFJ-4D16

Checksum

fe9dfbb769110da7f6976c022a8d0e9a

Additional Files

README.txt (2 kB)
MD5: f79ccd64419604792443f635224b8217

multiple_defects_for_ssadndp.zip (245 kB)
MD5: c842c7e98914ed8eca327f6d8cd230a8

multiple_defects_opt.zip (226 kB)
MD5: 027e0e0fb7a60aa0be6ac314ab59eec4

no_defects_opt.zip (2451 kB)
MD5: 41a8b9b18a2d3e90ee84d7279ef274b6

rare_defects_for_ssadndp.zip (4992444 kB)
MD5: a6dcc5de83be7214c4ffce2e9b85a4f2

rare_defects_opt.zip (219 kB)
MD5: 312f774bdf89c08cb1ec0c773d1df805

Included in

Chemistry Commons

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