Ti interstitial flows giving rutile reoxidation process enhancement in (001) surface
Abstract
In this work we revisited ab initio evaluations of the barrier energies along the possible diffusion paths of the defects in rutile TiO2 by using a diffusion Monte Carlo method. We found that Ti interstitials hopping along the c axis are identified as the major diffusion directing to the (001) surface, contradicting any of the previous density functional theory studies. Our finding reasonably explains recent experiments reporting that the photocatalytic activity in the (001) surface is superior to that in the (110) surface: Here, the faster Ti diffusion directing to the (001) surface leads to the better self-compensation ability and maintains its photocatalytic activity.
- Authors:
-
[1];
[3];
[4]
- JAIST, Ishikawa (Japan); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Argonne National Lab. (ANL), Lemont, IL (United States)
- JAIST, Ishikawa (Japan); National Inst. for Materials Science, Tsukuba (Japan); Japan Science and Technology Agency, Saitama (Japan); RIKEN, Saitama (Japan)
- JAIST, Ishikawa (Japan); RIKEN, Saitama (Japan)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States). Argonne Leadership Computing Facility (ALCF); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- Japan Society for the Promotion of Science (JSPS); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; Ministry of Education, Culture, Sports, Science and Technology (MEXT); Japan Science and Technology Agency (JST); Toyota Motor Corporation; I-O DATA Foundation; US Air Force Office of Scientific Research (AFOSR)
- OSTI Identifier:
- 1595958
- Alternate Identifier(s):
- OSTI ID: 1649442
- Grant/Contract Number:
- AC02-06CH11357; 18J12653; JP17K17762; JP16H06439; JPMJPR16NA; 19H04692; 16KK0097; hp190169; hp190167; AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 3; Journal Issue: 12; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; self-diffusion; transition-metal oxides; diffusion quantum Monte Carlo
Citation Formats
Ichibha, Tom, Benali, Anouar, Hongo, Kenta, and Maezono, Ryo. Ti interstitial flows giving rutile TiO2 reoxidation process enhancement in (001) surface. United States: N. p., 2019.
Web. https://doi.org/10.1103/PhysRevMaterials.3.125801.
Ichibha, Tom, Benali, Anouar, Hongo, Kenta, & Maezono, Ryo. Ti interstitial flows giving rutile TiO2 reoxidation process enhancement in (001) surface. United States. https://doi.org/10.1103/PhysRevMaterials.3.125801
Ichibha, Tom, Benali, Anouar, Hongo, Kenta, and Maezono, Ryo. Mon .
"Ti interstitial flows giving rutile TiO2 reoxidation process enhancement in (001) surface". United States. https://doi.org/10.1103/PhysRevMaterials.3.125801. https://www.osti.gov/servlets/purl/1595958.
@article{osti_1595958,
title = {Ti interstitial flows giving rutile TiO2 reoxidation process enhancement in (001) surface},
author = {Ichibha, Tom and Benali, Anouar and Hongo, Kenta and Maezono, Ryo},
abstractNote = {In this work we revisited ab initio evaluations of the barrier energies along the possible diffusion paths of the defects in rutile TiO2 by using a diffusion Monte Carlo method. We found that Ti interstitials hopping along the c axis are identified as the major diffusion directing to the (001) surface, contradicting any of the previous density functional theory studies. Our finding reasonably explains recent experiments reporting that the photocatalytic activity in the (001) surface is superior to that in the (110) surface: Here, the faster Ti diffusion directing to the (001) surface leads to the better self-compensation ability and maintains its photocatalytic activity.},
doi = {10.1103/PhysRevMaterials.3.125801},
journal = {Physical Review Materials},
number = 12,
volume = 3,
place = {United States},
year = {2019},
month = {12}
}
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