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Title: Ti interstitial flows giving rutile TiO 2 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:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [4]
  1. JAIST, Ishikawa (Japan); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Argonne National Lab. (ANL), Lemont, IL (United States)
  3. JAIST, Ishikawa (Japan); National Inst. for Materials Science, Tsukuba (Japan); Japan Science and Technology Agency, Saitama (Japan); RIKEN, Saitama (Japan)
  4. 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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