2026-09-19T06:28:48Zhttps://dspace.mit.edu/server/oai/requestoai:dspace.mit.edu:1721.1/1273012021-07-05T14:03:20Zcom_1721.1_7582com_1721.1_7581col_1721.1_131023
Bilge Yildiz.
Dinh, Minh A.
Massachusetts Institute of Technology. Department of Nuclear Science and Engineering.
Massachusetts Institute of Technology. Department of Nuclear Science and Engineering
2020-09-15T21:50:59Z
2020-09-15T21:50:59Z
2020
2020
https://hdl.handle.net/1721.1/127301
1191901295
Thesis: S.M., Massachusetts Institute of Technology, Department of Nuclear Science and Engineering, May, 2020
Cataloged from the official PDF of thesis.
Includes bibliographical references (pages 83-85).
First-principles, thermodynamic, and kinetic Monte Carlo methods are used to study the behavior of hydrogen defects in doped-tin oxides. The calculated results indicate that Mo-, W-, Nb-, F-doped SnO2 are the best doped-tin oxides at reducing hydrogen solubility in their matrices. We expect these oxides also to be the best for removing hydrogen via proton reduction and hydrogen evolution from their surfaces due to the relatively high electron concentration they can have. Especially, W-doped is also found to perform best as a hydrogen blocker at all temperature range due to its ability to block hydrogen diffusion in the form of substitutional defect at low-temperature regime around 600K, and its nature to increase tin cation vacancies blocking hydrogen diffusion at high-temperature regime around 1200K. The computational approach developed here can accelerate the design of insulating materials where hydrogen reactions and proton transport are important.
by Minh Anh Dinh.
S.M.
S.M. Massachusetts Institute of Technology, Department of Nuclear Science and Engineering
85 pages
eng
Massachusetts Institute of Technology
MIT theses may be protected by copyright. Please reuse MIT thesis content according to the MIT Libraries Permissions Policy, which is available through the URL provided.
http://dspace.mit.edu/handle/1721.1/7582
Nuclear Science and Engineering.
Hydrogen in transition metal doped transparent conductive oxide SnO₂
Thesis
application/pdf
2020-09-15T21:50:59Z
Publication
Master
NucEng
unknown
unknown
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<Abstract>First-principles, thermodynamic, and kinetic Monte Carlo methods are used to study the behavior of hydrogen defects in doped-tin oxides. The calculated results indicate that Mo-, W-, Nb-, F-doped SnO2 are the best doped-tin oxides at reducing hydrogen solubility in their matrices. We expect these oxides also to be the best for removing hydrogen via proton reduction and hydrogen evolution from their surfaces due to the relatively high electron concentration they can have. Especially, W-doped is also found to perform best as a hydrogen blocker at all temperature range due to its ability to block hydrogen diffusion in the form of substitutional defect at low-temperature regime around 600K, and its nature to increase tin cation vacancies blocking hydrogen diffusion at high-temperature regime around 1200K. The computational approach developed here can accelerate the design of insulating materials where hydrogen reactions and proton transport are important.</Abstract>
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