Titanium Dioxide Nanomaterials:?? Synthesis, Properties, Modifications, and Applications, Chemical Reviews, vol.107, issue.7, pp.2891-2959, 2007. ,
DOI : 10.1021/cr0500535
Electrochemical and Photoelectrochemical Investigation of Single-Crystal Anatase, Journal of the American Chemical Society, vol.118, issue.28, pp.6716-6723, 1996. ,
DOI : 10.1021/ja954172l
A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films, Nature, vol.353, issue.6346, pp.737-740, 1991. ,
DOI : 10.1038/353737a0
Electrochemical Photolysis of Water at a Semiconductor Electrode, Nature, vol.44, issue.5358, pp.37-38, 1972. ,
DOI : 10.1038/238037a0
Environmental Applications of Semiconductor Photocatalysis, Chemical Reviews, vol.95, issue.1, pp.69-96, 1995. ,
DOI : 10.1021/cr00033a004
Heterogeneous photocatalyst materials for water splitting, Chem. Soc. Rev., vol.238, issue.122, pp.253-278, 2008. ,
DOI : 10.1039/B800489G
Photocatalysis. A multi-faceted concept for green chemistry, Chemical Society Reviews, vol.9, issue.7, pp.1999-2011, 2009. ,
DOI : 10.1039/b714786b
URL : https://hal.archives-ouvertes.fr/hal-01388471
Nanostructures: Recent Physical Chemistry Advances, The Journal of Physical Chemistry C, vol.116, issue.22, pp.11849-11851, 2012. ,
DOI : 10.1021/jp305026h
TiO2 flakes as anode materials for Li-ion-batteries, S. TiO 2 Flakes as Anode Materials for Li?Ion?Batteries, pp.166-172, 2012. ,
DOI : 10.1016/j.jpowsour.2012.01.155
Role of Lithium Ordering in the Li x TiO ,
Lithium Intercalation into TiO 2 (B): A Comparison of LDA, GGA, and GGA+ U Density Functional Calculations, Phys. Rev. B, vol.86, issue.035147, pp.1-035147, 2012. ,
Polymorphs, The Journal of Physical Chemistry C, vol.117, issue.11, pp.5855-5860, 2013. ,
DOI : 10.1021/jp400474y
A selective etching phenomenon on {001} faceted anatase titanium dioxide single crystal surfaces by hydrofluoric acid, Chemical Communications, vol.108, issue.10, pp.2829-2831, 2001. ,
DOI : 10.1039/c0cc04848h
Nature of visible-light responsive fluorinated titanium dioxides, Journal of Materials Chemistry A, vol.160, issue.41, pp.12948-12953, 2013. ,
DOI : 10.1039/c3ta12506h
Anatase TiO2 single crystals with a large percentage of reactive facets, Nature, vol.127, issue.7195, pp.638-641, 2008. ,
DOI : 10.1038/nature06964
crystals, Physical Review B, vol.81, issue.3, pp.35204-35205, 2010. ,
DOI : 10.1103/PhysRevB.81.035204
URL : https://hal.archives-ouvertes.fr/in2p3-00443825
The high-throughput highway to computational materials design, Nature Materials, vol.70, issue.3, pp.191-201, 2013. ,
DOI : 10.1038/nmat3568
Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach, Journal of the American Chemical Society, vol.135, issue.27, pp.10048-10054, 2013. ,
DOI : 10.1021/ja311599g
Accelerating Functional Materials Discovery, Am. Ceram. Soc. Bull, vol.92, pp.14-21, 2013. ,
Recent studies using static simulation techniques, Physica B+C, vol.131, issue.1-3, pp.1-12, 1985. ,
DOI : 10.1016/0378-4363(85)90134-2
Disorder in TiO 2?x, Proc. R. Soc. Lond. A, pp.157-173, 1982. ,
Ionic potential models in insulators having the rutile structure, Physical Review B, vol.32, issue.10, pp.6773-6786, 1985. ,
DOI : 10.1103/PhysRevB.32.6773
Formation energies of point defects in rutile (TiO2), Journal of Physics and Chemistry of Solids, vol.43, issue.12, pp.1147-1155, 1982. ,
DOI : 10.1016/0022-3697(82)90143-3
Ionic Modeling of Mineral Structures and Energies in the Electron Gas Approximation ,
Polarizable Interatomic Force Field for TiO 2 Parametrized Using Density Functional Theory, Phys. Rev. B, vol.81, issue.1341089, pp.1-134108, 2010. ,
DFT?based polarizable force field for TiO 2 and SiO 2, Model. Simul. Mater. Sci. Eng. xx, pp.xxxx-xxxx, 2015. ,
Including many-body effects in models for ionic liquids, Theoretical Chemistry Accounts, vol.133, issue.10, pp.1143-1144, 2012. ,
DOI : 10.1007/s00214-012-1143-9
based force field for aqueous ions, The Journal of Chemical Physics, vol.136, issue.11, pp.114507-114508, 2012. ,
DOI : 10.1063/1.3692965
Large-scale screening of hypothetical metal???organic frameworks, Nature Chemistry, vol.48, issue.2, pp.83-89, 2012. ,
DOI : 10.1016/j.cej.2010.10.035
Systematic investigation of the mechanical properties of pure silica zeolites: stiffness, anisotropy, and negative linear compressibility, Physical Chemistry Chemical Physics, vol.134, issue.38, pp.16012-16018, 2013. ,
DOI : 10.1039/c3cp51817e
Refinement of the structure of anatase at several temperatures*, Zeitschrift f??r Kristallographie, vol.136, issue.3-4, pp.273-281, 1972. ,
DOI : 10.1524/zkri.1972.136.3-4.273
from a Computer Simulation Model, The Journal of Physical Chemistry B, vol.103, issue.20, pp.4023-4028, 1999. ,
DOI : 10.1021/jp983529f
International Tables for X-Ray Crystallography, 1992. ,
Hybrid functionals based on a screened Coulomb potential, The Journal of Chemical Physics, vol.118, issue.18, pp.8207-8215, 2003. ,
DOI : 10.1063/1.1564060
Hybrid functionals based on a screened Coulomb potential, The Journal of Chemical Physics, vol.118, issue.18, p.219906, 2003. ,
DOI : 10.1063/1.1564060
Band alignment of rutile and anatase TiO2, Nature Materials, vol.19, issue.9, pp.798-801, 2013. ,
DOI : 10.1116/1.571130
from First-Principles Calculations, The Journal of Physical Chemistry C, vol.115, issue.39, pp.19394-19404, 2011. ,
DOI : 10.1021/jp204059q
Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals, Science, vol.331, issue.6018, pp.746-750, 2011. ,
DOI : 10.1126/science.1200448
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach, Computer Physics Communications, vol.167, issue.2, pp.103-128, 2005. ,
DOI : 10.1016/j.cpc.2004.12.014
Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.77, issue.18, pp.3865-3868, 1996. ,
DOI : 10.1103/PhysRevLett.77.3865
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases, The Journal of Chemical Physics, vol.127, issue.11, pp.114105-114106, 2007. ,
DOI : 10.1063/1.2770708
Separable dual-space Gaussian pseudopotentials, Physical Review B, vol.54, issue.3, pp.1703-1710, 1996. ,
DOI : 10.1103/PhysRevB.54.1703
parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, The Journal of Chemical Physics, vol.132, issue.15, pp.154104-154105, 2010. ,
DOI : 10.1063/1.3382344