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. 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. 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}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
journal, July 2013
- Himmetoglu, Burak; Floris, Andrea; de Gironcoli, Stefano
- International Journal of Quantum Chemistry, Vol. 114, Issue 1
Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite polymorphs
journal, March 2017
- Trail, John; Monserrat, Bartomeu; López Ríos, Pablo
- Physical Review B, Vol. 95, Issue 12
Structural, electronic, and dynamical properties of Pca21-TiO 2 by first principles
journal, March 2012
- Abbasnejad, M.; Mohammadizadeh, M. R.; Maezono, R.
- EPL (Europhysics Letters), Vol. 97, Issue 5
Anisotropic Photochemical Reactivity of Bulk TiO 2 Crystals
journal, September 1998
- Lowekamp, J. B.; Rohrer, G. S.; Morris Hotsenpiller, P. A.
- The Journal of Physical Chemistry B, Vol. 102, Issue 38
Diffusion and point defects in TiO2−x
journal, January 1985
- Hoshino, K.; Peterson, N. L.; Wiley, C. L.
- Journal of Physics and Chemistry of Solids, Vol. 46, Issue 12
Quantum Monte Carlo simulations of solids
journal, January 2001
- Foulkes, W. M. C.; Mitas, L.; Needs, R. J.
- Reviews of Modern Physics, Vol. 73, Issue 1
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Interstitial Diffusion Mechanism in Rutile
journal, February 1965
- Huntington, H. B.; Sullivan, G. A.
- Physical Review Letters, Vol. 14, Issue 6
A grid-based Bader analysis algorithm without lattice bias
journal, January 2009
- Tang, W.; Sanville, E.; Henkelman, G.
- Journal of Physics: Condensed Matter, Vol. 21, Issue 8
Momentum distribution function of the electron gas at metallic densities
journal, October 1991
- Takada, Yasutami; Yasuhara, H.
- Physical Review B, Vol. 44, Issue 15
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Tracer impurity diffusion in single-crystal rutile (TiO2−x)
journal, January 1985
- Sasaki, Jun; Peterson, N. L.; Hoshino, K.
- Journal of Physics and Chemistry of Solids, Vol. 46, Issue 11
Reoxidation of Ti O 2 ( 110 ) via Ti interstitials and line defects
journal, June 2007
- Park, K. T.; Pan, M.; Meunier, V.
- Physical Review B, Vol. 75, Issue 24
Orientation Dependence of Photochemical Reactions on TiO 2 Surfaces
journal, April 1998
- Morris Hotsenpiller, P. A.; Bolt, J. D.; Farneth, W. E.
- The Journal of Physical Chemistry B, Vol. 102, Issue 17
A First Principles Study on Charge Dependent Diffusion of Point Defects in Rutile TiO 2
journal, November 2010
- Asaduzzaman, Abu Md.; Krüger, Peter
- The Journal of Physical Chemistry C, Vol. 114, Issue 46
Enhancing the electron lifetime and diffusion coefficient in dye-sensitized solar cells by patterning the layer of TiO 2 nanoparticles
journal, March 2016
- Sajedi Alvar, Mohammad; Javadi, Mohammad; Abdi, Yaser
- Journal of Applied Physics, Vol. 119, Issue 11
TiO2 photocatalysis and related surface phenomena
journal, December 2008
- Fujishima, A.; Zhang, X.; Tryk, D.
- Surface Science Reports, Vol. 63, Issue 12
Calculation of point defects in rutile TiO by the screened-exchange hybrid functional
journal, August 2012
- Lee, Hsin-Yi; Clark, Stewart J.; Robertson, John
- Physical Review B, Vol. 86, Issue 7
A surface perspective on self-diffusion in rutile TiO2
journal, January 1999
- Henderson, Michael A.
- Surface Science, Vol. 419, Issue 2-3
Bandgap reduction of photocatalytic TiO2 nanotube by Cu doping
journal, September 2018
- Gharaei, S. Khajoei; Abbasnejad, M.; Maezono, Ryo
- Scientific Reports, Vol. 8, Issue 1
Self-Interaction Error in Density Functional Theory: An Appraisal
journal, April 2018
- Bao, Junwei Lucas; Gagliardi, Laura; Truhlar, Donald G.
- The Journal of Physical Chemistry Letters, Vol. 9, Issue 9
Defect chemistry and defect engineering of TiO 2 -based semiconductors for solar energy conversion
journal, January 2015
- Nowotny, Janusz; Alim, Mohammad Abdul; Bak, Tadeusz
- Chemical Society Reviews, Vol. 44, Issue 23
Antibacterial Activity of TiO2 Photocatalyst Alone or in Coatings on E. coli: The Influence of Methodological Aspects
journal, August 2014
- Verdier, Thomas; Coutand, Marie; Bertron, Alexandra
- Coatings, Vol. 4, Issue 3
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms
journal, June 2001
- Lin, C.; Zong, F. H.; Ceperley, D. M.
- Physical Review E, Vol. 64, Issue 1
Ab initio evaluation of Coulomb and exchange parameters for calculations
journal, October 2007
- Mosey, Nicholas J.; Carter, Emily A.
- Physical Review B, Vol. 76, Issue 15
QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
journal, April 2018
- Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D.
- Journal of Physics: Condensed Matter, Vol. 30, Issue 19
Elasticity of TiO 2 rutile to 1800 K
journal, November 1998
- Isaak, D. G.; Carnes, J. D.; Anderson, O. L.
- Physics and Chemistry of Minerals, Vol. 26, Issue 1
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000
- Henkelman, Graeme; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 113, Issue 22
Charge density reconstitution from approximate exchange-correlation holes
journal, October 2009
- Gori-Giorgi, Paola; Ángyán, János G.; Savin, Andreas
- Canadian Journal of Chemistry, Vol. 87, Issue 10
Quantum Monte Carlo study of high-pressure cubic TiO 2
journal, June 2012
- Abbasnejad, M.; Shojaee, E.; Mohammadizadeh, M. R.
- Applied Physics Letters, Vol. 100, Issue 26
Optimization of Many-Body Wave Function
journal, December 2009
- Maezono, Ryo
- Journal of Computational and Theoretical Nanoscience, Vol. 6, Issue 12
Shape-Controlled TiO 2 Nanocrystals for Na-Ion Battery Electrodes: The Role of Different Exposed Crystal Facets on the Electrochemical Properties
journal, January 2017
- Longoni, Gianluca; Pena Cabrera, Rosita Lissette; Polizzi, Stefano
- Nano Letters, Vol. 17, Issue 2
Comparing the performance of LDA and GGA functionals in predicting the lattice thermal conductivity of III-V semiconductor materials in the zincblende structure: The cases of AlAs and BAs
journal, January 2019
- Arrigoni, Marco; Madsen, Georg K. H.
- Computational Materials Science, Vol. 156
Diffusion mechanisms of native point defects in rutile Ti O 2 : Ab initio total-energy calculations
journal, February 2007
- Iddir, Hakim; Öğüt, Serdar; Zapol, Peter
- Physical Review B, Vol. 75, Issue 7
Linear response approach to the calculation of the effective interaction parameters in the method
journal, January 2005
- Cococcioni, Matteo; de Gironcoli, Stefano
- Physical Review B, Vol. 71, Issue 3
Phase stability of TiO 2 polymorphs from diffusion Quantum Monte Carlo
journal, November 2016
- Luo, Ye; Benali, Anouar; Shulenburger, Luke
- New Journal of Physics, Vol. 18, Issue 11
Interstitial Diffusion Mechanism in Rutile.
journal, May 1965
- Huntington, H. B.; Sullivan, G. A.
- Physical Review Letters, Vol. 14, Issue 22
Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO$_{2}$ polymorphs
text, January 2017
- Trail, John; Monserrat Sanchez, Bartomeu; López Ríos, P.
- Apollo - University of Cambridge Repository
Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
text, January 2013
- Himmetoglu, Burak; Floris, Andrea; de Gironcoli, Stefano
- arXiv
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
text, January 2018
- Kim, Jeongnim; Baczewski, Andrew; Beaudet, Todd D.
- arXiv