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Chemistry of oxygen ionosorption on SnO2 surfaces

Kostiantyn Sopiha1*, Oleksandr Malyi2*, Clas Persson3,4*, Ping Wu5*

1 Solar Cell Technology, Department of Materials Science and Engineering, Uppsala University, Box 534, SE-75121 Uppsala, Sweden

2 Renewable and Sustainable Energy Institute, University of Colorado, Boulder, Colorado 80309, USA

3 Centre for Materials Science and Nanotechnology/Department of Physics, University of Oslo, P. O. Box 1048 Blindern, NO-0316 Oslo, Norway

4 Division of Applied Materials Physics, Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-10044 Stockholm, Sweden

5 Entropic Interface Group, Engineering Product Development, Singapore University of Technology and Design, 8 Somapah Road, 487372, Singapore

* Corresponding authors emails: kostiantyn.sopiha@gmail.com, OleksandrMalyi@gmail.com, clas.persson@fys.uio.no, wuping@sutd.edu.sg
DOI10.24435/materialscloud:zv-bg [version v1]

Publication date: Jun 22, 2021

How to cite this record

Kostiantyn Sopiha, Oleksandr Malyi, Clas Persson, Ping Wu, Chemistry of oxygen ionosorption on SnO2 surfaces, Materials Cloud Archive 2021.91 (2021), doi: 10.24435/materialscloud:zv-bg.

Description

Ionosorbed oxygen is the key player in reactions on metal-oxide surfaces. This is particularly evident for chemiresistive gas sensors, which operate by modulating the conductivity of active materials through the formation/removal of surface O-related acceptors. Herein, we carried out a detailed study of various charged oxygen species on three naturally occurring surfaces of SnO2. We employed first-principles calculations and revealed that two types of surface acceptors can form spontaneously upon the adsorption of atmospheric oxygen: (i) superoxide O2 (in 1- charged state) on the (110) and the (101) surfaces and (ii) doubly ionized O (in 2- charged state) on the (100) facet, with the experimental evidence pointing to the latter as the source of sensing response. In this dataset, we present the optimized geometries (in CIF format) of different O and O_2 adsorption configurations in the most relevant charged states.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive record.

Files

File name Size Description
O2+1e_@(110).CIF
MD5md5:738594584935c23fceacdec0d0153f2d
11.7 KiB Configuration of O2 (in 1- charged state) on SnO2(110) surface
O2+1e_@(100).CIF
MD5md5:4777fda35fbf86bccf3b125e5aacd6f3
6.0 KiB Configuration of O2 (in 1- charged state) on SnO2(100) surface
O2+1e_@(101).CIF
MD5md5:91ed16302feac067e51566c86f8dcad3
11.7 KiB Configuration of O2 (in 1- charged state) on SnO2(101) surface
T+1e_@(110).CIF
MD5md5:e80c49d9d7dccb442a72ee7ae4108cf0
11.7 KiB Configuration of O (in 1- charged state) in T-type configuration on SnO2(110) surface
T+2e_@(100).CIF
MD5md5:b0d5c82072167a4b183357b26e59be91
6.0 KiB Configuration of O (in 2- charged state) in T-type configuration on SnO2(100) surface
T+1e_@(101).CIF
MD5md5:4fdb5fcc181642d4f009dbb23d4747c5
11.7 KiB Configuration of O (in 1- charged state) in T-type configuration on SnO2(101) surface
B+1e_@(110).CIF
MD5md5:40d818caa9bf8e2b620a935649a0ac73
11.7 KiB Configuration of O (in 1- charged state) in B-type configuration on SnO2(110) surface
B+1e_@(100).CIF
MD5md5:dd132c6538650834ba061d4c35f9141c
6.0 KiB Configuration of O (in 1- charged state) in B-type configuration on SnO2(100) surface
B+1e_@(101).CIF
MD5md5:ae685f94067a34c753b229fcf2c5809e
11.7 KiB Configuration of O (in 1- charged state) in B-type configuration on SnO2(101) surface
S_@(110).CIF
MD5md5:98f6b622f263dbae60ef798beca96c8b
11.7 KiB Configuration of O (neutral) in S-type configuration on SnO2(110) surface
S1_@(100).CIF
MD5md5:7226ec51d9b232f87df45269ad14f0f6
6.0 KiB Configuration of O (neutral) in S1-type configuration on SnO2(100) surface
S_@(101).CIF
MD5md5:2c0d89c2997168a64ca827a0077876f2
11.7 KiB Configuration of O (neutral) in S-type configuration on SnO2(101) surface
L_@(110).CIF
MD5md5:8835d54e921382cdb12f2e6c0fce20cf
11.7 KiB Configuration of O (neutral) in L-type configuration on SnO2(110) surface
S2_@(100).CIF
MD5md5:093ddbbfb3d3c390d1763fd503b8e1f1
6.0 KiB Configuration of O (neutral) in S2-type configuration on SnO2(100) surface
L_@(101).CIF
MD5md5:423458d1004a91ca66f701c0a48f9453
11.7 KiB Configuration of O (neutral) in L-type configuration on SnO2(101) surface
README.txt
MD5md5:df3850c4560f3676a31a29bcece37878
841 Bytes README file

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference
K, V. Sopiha, O. I. Malyi, C. Persson, and P. Wu, ACS Applied Materials & Interfaces, (submitted)

Keywords

Ionosorption model chemiresistive sensing charged oxygen species surface chemistry

Version history:

2021.91 (version v1) [This version] Jun 22, 2021 DOI10.24435/materialscloud:zv-bg