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Title: Ti interstitial flows giving rutile TiO2 reoxidation process enhancement in (001) surface

Abstract

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: The faster Ti diffusion directing to the (001) surface leads to the better self-compensation ability and maintains its photocatalytic activity.

Authors:
; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science - Office of Advanced Scientific Computing Research; USDOE Office of Science - Office of Basic Energy Sciences - Materials Sciences and Engineering Division; Japan Society for the Promotion of Science (JSPS) - KAKENHI; Air Force Research Laboratory (AFRL) - Air Force Office of Scientific Research (AFOSR)
OSTI Identifier:
1595958
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 12
Country of Publication:
United States
Language:
English

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. doi: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. doi: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. doi:10.1103/PhysRevMaterials.3.125801.
@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 = {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: 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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