-
1
-
-
34547486889
-
Titanium dioxide nanomaterials: Synthesis, properties, modification and applications
-
Chen, X. & Mao, S. S. Titanium Dioxide Nanomaterials: Synthesis, Properties, Modification and Applications. Chem. Rev. 107, 2891-2959 (2007).
-
(2007)
Chem. Rev.
, vol.107
, pp. 2891-2959
-
-
Chen, X.1
Mao, S.S.2
-
2
-
-
0029882755
-
Electrochemical and photoelectrochemical investigation of single-crystal anatase
-
Kavan, L., Grätzel, M., Gilbert, S. E., Klemenz, C. & Scheel, H. J. Electrochemical and Photoelectrochemical Investigation of Single-Crystal anatase. J. Am. Chem. Soc. 118, 6716-6723 (1996).
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 6716-6723
-
-
Kavan, L.1
Grätzel, M.2
Gilbert, S.E.3
Klemenz, C.4
Scheel, H.J.5
-
3
-
-
0006483573
-
A low-cost, high-efficiency solar cell based on dye-sensitized colloidal tio2 films
-
O'Regan, B. & Grätzel, M. A Low-Cost, High-Efficiency Solar Cell Based on Dye-Sensitized Colloidal TiO2 Films. Nature 353, 737-740 (1991).
-
(1991)
Nature
, vol.353
, pp. 737-740
-
-
O'regan, B.1
Grätzel, M.2
-
4
-
-
35348875044
-
Electrochemical photolysis of water at a semiconductor electrode
-
Fujishima, A. & Honda, K. Electrochemical Photolysis of Water at a Semiconductor Electrode. Nature 238, 37-38 (1972).
-
(1972)
Nature
, vol.238
, pp. 37-38
-
-
Fujishima, A.1
Honda, K.2
-
5
-
-
0039129509
-
Environmental applications of semiconductor photocatalysis
-
Hoffmann, M. R., Martin, S. T., Choi, W. & Bahnemann, D. W. Environmental Applications of Semiconductor Photocatalysis. Chem. Rev. 95, 69-96 (1995).
-
(1995)
Chem. Rev.
, vol.95
, pp. 69-96
-
-
Hoffmann, M.R.1
Martin, S.T.2
Choi, W.3
Bahnemann, D.W.4
-
6
-
-
57649159482
-
Heterogeneous photocatalyst materials for water splitting
-
Kudo, A. & Miseki, Y. Heterogeneous Photocatalyst Materials for Water Splitting. Chem. Soc. Rev. 38, 253-278 (2008).
-
(2008)
Chem. Soc. Rev.
, vol.38
, pp. 253-278
-
-
Kudo, A.1
Miseki, Y.2
-
7
-
-
68949099203
-
Photocatalysis. A multi-faceted concept for green chemistry
-
Ravelli, D., Dondi, D.,Fagnoni, M. & Albini, A. Photocatalysis. A Multi-Faceted Concept for Green Chemistry. Chem. Soc. Rev. 38, 1999-2011 (2009).
-
(2009)
Chem. Soc. Rev.
, vol.38
, pp. 1999-2011
-
-
Ravelli, D.1
Dondi, D.2
Fagnoni, M.3
Albini, A.4
-
8
-
-
84861932249
-
TiO2 nanostructures: Recent physical chemistry advances
-
Kamat, P. V. TiO2 Nanostructures: Recent Physical Chemistry Advances. J. Phys. Chem. C 116, 11849-11851 (2012).
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 11849-11851
-
-
Kamat, P.V.1
-
9
-
-
34247137262
-
Large impact of particle size on insertion reactions a case for anatase LixTiO2
-
Wagemaker, M., Borghols, W. J. H. & Mulder, F. M. Large Impact of Particle Size on Insertion Reactions. A Case for Anatase LixTiO2. J. Am. Chem. Soc. 129, 4323-4327 (2007).
-
(2007)
J. Am. Chem. Soc.
, vol.129
, pp. 4323-4327
-
-
Wagemaker, M.1
Borghols, W.J.H.2
Mulder, F.M.3
-
10
-
-
84858337190
-
TiO2 flakes as anode materials for li-ion-batteries
-
Yang, M.-C., Lee, Y.-Y., Xu, B., Powers, K. & Meng, Y. S. TiO2 Flakes as Anode Materials for Li-Ion-Batteries. J. Power Sources 207, 166-172 (2012).
-
(2012)
J. Power Sources
, vol.207
, pp. 166-172
-
-
Yang, M.-C.1
Lee, Y.-Y.2
Xu, B.3
Powers, K.4
Meng, Y.S.5
-
11
-
-
79960732305
-
Role of lithium ordering in the LixTiO2 anatase? Titanate phase transition
-
Morgan, B. J. & Watson, G. W. Role of Lithium Ordering in the LixTiO2 Anatase ? Titanate Phase Transition. J. Phys. Chem. Lett. 2, 1657-1661 (2011).
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, pp. 1657-1661
-
-
Morgan, B.J.1
Watson, G.W.2
-
12
-
-
84874583575
-
Concentration-dependent ordering of lithiated amorphous TiO2
-
Yildirim, H., Greeley, J. P. & Sankaranarayanan, S. K. R. S. Concentration-Dependent Ordering of Lithiated Amorphous TiO2. J. Phys. Chem. C 117, 3834-3845 (2013).
-
(2013)
J. Phys. Chem. C
, vol.117
, pp. 3834-3845
-
-
Yildirim, H.1
Greeley, J.P.2
Sankaranarayanan, S.K.R.S.3
-
13
-
-
84864616519
-
Lithium intercalation into TiO2(B): A comparison of LDA, GGA, and GGA+ U density functional calculations
-
Morgan, B. J. & Madden, P. A. Lithium Intercalation into TiO2(B): A Comparison of LDA, GGA, and GGA+ U Density Functional Calculations. Phys. Rev. B 86, 035147/1-035147/13 (2012).
-
(2012)
Phys. Rev. B
, vol.86
, pp. 035147/1-035147/13
-
-
Morgan, B.J.1
Madden, P.A.2
-
14
-
-
78049470511
-
GGA+ U description of lithium intercalation into anatase TiO2
-
Morgan, B. J. & Watson, G. W. GGA+ U Description of Lithium Intercalation into Anatase TiO2. Phys. Rev. B 82, 144119/1-144119/11 (2010).
-
(2010)
Phys. Rev. B
, vol.82
, pp. 144119/1-144119/11
-
-
Morgan, B.J.1
Watson, G.W.2
-
15
-
-
84875475845
-
Theoretical study of atomic fluorine diffusion through bulk TiO2 polymorphs
-
Tosoni, S., Lamiel-Garcia, O., Hevia, D. F. & Illas, F. Theoretical Study of Atomic Fluorine Diffusion through Bulk TiO2 Polymorphs. J. Phys. Chem. C 117, 5855-5860 (2013).
-
(2013)
J. Phys. Chem. C
, vol.117
, pp. 5855-5860
-
-
Tosoni, S.1
Lamiel-Garcia, O.2
Hevia, D.F.3
Illas, F.4
-
16
-
-
84862297264
-
Electronic structure of f-doped bulk rutile, anatase, and brookite polymorphs of TiO2
-
Tosoni, S., Lamiel-Garcia, O., Hevia, D. F., Miguel, J. & Illas, F. Electronic Structure of F-doped Bulk Rutile, Anatase, and Brookite Polymorphs of TiO2. J. Phys. Chem. C 116, 12738-12746 (2012).
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 12738-12746
-
-
Tosoni, S.1
Lamiel-Garcia, O.2
Hevia, D.F.3
Miguel, J.4
Illas, F.5
-
17
-
-
79960691620
-
Fluorine treatment of TiO2 for enhancing quantum dot sensitized solar cell performance
-
Samadpour, M. et al. Fluorine Treatment of TiO2 for Enhancing Quantum Dot Sensitized Solar Cell Performance. J. Phys. Chem. C 115, 14400-14407 (2011).
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 14400-14407
-
-
Samadpour, M.1
-
18
-
-
53549088049
-
The nature of defects in fluorine-doped TiO2
-
Czoska, A. M. et al. The Nature of Defects in Fluorine-Doped TiO2. J. Phys. Chem. C 112, 8951-8956 (2008).
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 8951-8956
-
-
Czoska, A.M.1
-
19
-
-
79951917696
-
A selective etching phenomenon on {001} faceted anatase titanium dioxide single crystal surfaces by hydrofluoric acid
-
Wang, Y. et al. A Selective Etching Phenomenon on {001} Faceted Anatase Titanium Dioxide Single Crystal Surfaces by Hydrofluoric Acid. Chem. Commun. 47, 2829-2831 (2001).
-
(2001)
Chem. Commun.
, vol.47
, pp. 2829-2831
-
-
Wang, Y.1
-
20
-
-
84885165987
-
Nature of visible-light responsive fluorinated titanium dioxides
-
Wang, Y. et al. Nature of Visible-Light Responsive Fluorinated Titanium Dioxides. J. Mater. Chem. A 1, 12948-12953 (2013).
-
(2013)
J. Mater. Chem. A
, vol.1
, pp. 12948-12953
-
-
Wang, Y.1
-
21
-
-
44449091492
-
Anatase TiO2 single crystals with a large percentage of reactive facets
-
Yang, H. G. et al. Anatase TiO2 Single Crystals with a Large Percentage of Reactive Facets. Nature 453, 638-641 (2008).
-
(2008)
Nature
, vol.453
, pp. 638-641
-
-
Yang, H.G.1
-
22
-
-
77954829533
-
Fluorine donors and Ti3+ Ions in TiO2 crystals
-
Yang, S. & Halliburton, L. E. Fluorine Donors and Ti3+ Ions in TiO2 Crystals. Phys. Rev. B 81, 035204/1-035204/7 (2010).
-
(2010)
Phys. Rev. B
, vol.81
, pp. 035204/1-035204/7
-
-
Yang, S.1
Halliburton, L.E.2
-
23
-
-
84938099562
-
High substitution rate in TiO2 anatase nanoparticles with cationic vacancies for fast lithium storage
-
Li, W. et al. High Substitution Rate in TiO2 Anatase Nanoparticles with Cationic Vacancies for Fast Lithium Storage. Under review (2015).
-
(2015)
Under Review
-
-
Li, W.1
-
24
-
-
84875458397
-
The high-throughput highway to computational materials design
-
Curtarolo, S. et al. The High-Throughput Highway to Computational Materials Design. Nat. Mater. 12, 191-201 (2013).
-
(2013)
Nat. Mater.
, vol.12
, pp. 191-201
-
-
Curtarolo, S.1
-
25
-
-
84880005905
-
Theoretical prediction and experimental realization of new stable inorganic materials using the inverse design approach
-
Zakutayev, A. et al. Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach. J. Am. Chem. Soc. 135, 10048-10054 (2013).
-
(2013)
J. Am. Chem. Soc.
, vol.135
, pp. 10048-10054
-
-
Zakutayev, A.1
-
26
-
-
84888235370
-
Accelerating functional materials discovery
-
Rondinelli, J. M. et al. Accelerating Functional Materials Discovery. Am. Ceram. Soc. Bull. 92, 14-21 (2013).
-
(2013)
Am. Ceram. Soc. Bull.
, vol.92
, pp. 14-21
-
-
Rondinelli, J.M.1
-
27
-
-
34249798896
-
Recent studies using static simulation techniques
-
Catlow, C. R. A., Freeman, C. M. & Royle, R. L. Recent Studies Using Static Simulation Techniques. Physica B 131, 1-12 (1985).
-
(1985)
Physica B
, vol.131
, pp. 1-12
-
-
Catlow, C.R.A.1
Freeman, C.M.2
Royle, R.L.3
-
29
-
-
0000747035
-
Ionic potential models in insulators having the rutile structure
-
Mostoller, M. & Wang, J. C. Ionic Potential Models in Insulators Having the Rutile Structure. Phys. Rev. B 32, 6773-6786 (1985).
-
(1985)
Phys. Rev. B
, vol.32
, pp. 6773-6786
-
-
Mostoller, M.1
Wang, J.C.2
-
30
-
-
84949695597
-
Molecular dynamics simulation of the structural and physical properties of the four polymorphs of TiO2
-
Matsui, M. & Akaogi, M. Molecular Dynamics Simulation of the Structural and Physical Properties of the Four Polymorphs of TiO2. Mol. Simulat. 6, 239-244 (1991).
-
(1991)
Mol. Simulat.
, vol.6
, pp. 239-244
-
-
Matsui, M.1
Akaogi, M.2
-
31
-
-
0020276055
-
Formation energies of point defects in rutile TiO2
-
Sawatari, H., Iguchi, E. & Tilley, R. Formation Energies of Point Defects in Rutile TiO2. J. Phys. Chem. Solids 43, 1147-1155 (1982).
-
(1982)
J. Phys. Chem. Solids
, vol.43
, pp. 1147-1155
-
-
Sawatari, H.1
Iguchi, E.2
Tilley, R.3
-
32
-
-
0022440226
-
Ionic modeling of mineral structures and energies in the electron gas approximation: TiO2 polymorphs, quartz forsterite, diopside
-
Post, J. E. & Burnham, C. W. Ionic Modeling of Mineral Structures and Energies in the Electron Gas Approximation: TiO2 Polymorphs, Quartz Forsterite, Diopside. Amer. Miner. 71, 142-150 (1986).
-
(1986)
Amer. Miner.
, vol.71
, pp. 142-150
-
-
Post, J.E.1
Burnham, C.W.2
-
33
-
-
77955216276
-
Polarizable interatomic force field for TiO2 parametrized using density functional theory
-
Han, X. J. et al. Polarizable Interatomic Force Field for TiO2 Parametrized Using Density Functional Theory. Phys. Rev. B 81, 134108/1-134108/9 (2010).
-
(2010)
Phys. Rev. B
, vol.81
, pp. 134108/1-134108/9
-
-
Han, X.J.1
-
34
-
-
84945947420
-
DFT-based polarizable force field for TiO2 and SiO2
-
Corradini, D., Ishii, Y., Ohtori, N. & Salanne, M. DFT-based polarizable force field for TiO2 and SiO2. Model. Simul. Mater. Sci. Eng. xx, xxxx-xxxx (2015).
-
(2015)
Model. Simul. Mater. Sci. Eng.
, vol.20
, pp. xxxx-xxxx
-
-
Corradini, D.1
Ishii, Y.2
Ohtori, N.3
Salanne, M.4
-
35
-
-
84857007079
-
Including many-body effects in models for ionic liquids
-
Salanne, M. et al. Including Many-Body Effects in Models for Ionic Liquids. Theor. Chem. Acc. 131, 1143/1-1143/16 (2012).
-
(2012)
Theor. Chem. Acc.
, vol.131
, pp. 11431-114316
-
-
Salanne, M.1
-
36
-
-
84859229699
-
A transferable ab initio based force field for aqueous ions
-
Tazi, S. et al. A Transferable Ab Initio Based Force Field for Aqueous Ions. J. Chem. Phys. 136, 114507/1-114507/12 (2012).
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 1145071-11450712
-
-
Tazi, S.1
-
37
-
-
84863012812
-
Large-scale screening of hypothetical metal-organic frameworks
-
Wilmer, C. E. et al. Large-Scale Screening of Hypothetical Metal-Organic Frameworks. Nat. Chem. 4, 83-89 (2012).
-
(2012)
Nat. Chem.
, vol.4
, pp. 83-89
-
-
Wilmer, C.E.1
-
38
-
-
84884126813
-
Systematic investigation of the mechanical properties of pure silica zeolites: Stiffness, anisotropy, and negative linear compressibility
-
Coudert, F.-X. Systematic Investigation of the Mechanical Properties of Pure Silica Zeolites: Stiffness, Anisotropy, and Negative Linear Compressibility. Phys. Chem. Chem. Phys. 15, 16012-16018 (2013).
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 16012-16018
-
-
Coudert, F.-X.1
-
39
-
-
84940662796
-
Refinement of the structure of anatase at several temperatures
-
Horn, M., Schwerdtfeger, C. F. & Meagher, E. P. Refinement of the Structure of Anatase at Several Temperatures. Z. Kristallogr. 136, 273-281 (1972).
-
(1972)
Z. Kristallogr.
, vol.136
, pp. 273-281
-
-
Horn, M.1
Schwerdtfeger, C.F.2
Meagher, E.P.3
-
40
-
-
0000033050
-
Structure of liquid Al2O3 from a computer simulation model
-
Hemmati, M., Wilson, M. & Madden, P. A. Structure of Liquid Al2O3 from a Computer Simulation Model. J. Phys. Chem. B 103, 4023-4028 (1999).
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 4023-4028
-
-
Hemmati, M.1
Wilson, M.2
Madden, P.A.3
-
42
-
-
0037799714
-
Hybrid functionals based on a screened coulomb potential
-
Heyd, J., Scuseria, G. E & Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential. J. Chem. Phys. 118, 8207-8215 (2003).
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 8207-8215
-
-
Heyd, J.1
Scuseria, G.E.2
Ernzerhof, M.3
-
43
-
-
0037799714
-
Hybrid functionals based on a screened coulomb potential
-
Heyd, J., Scuseria, G. E. & Ernzerhof, M. Erratum: Hybrid Functionals Based on a Screened Coulomb Potential [J. Chem. Phys. 118, 8207 (2003)].
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 8207
-
-
Heyd, J.1
Scuseria, G.E.2
Ernzerhof, M.3
-
44
-
-
84883141002
-
Band alignment of rutile and anatase TiO2
-
Scanlon, D. O. et al. Band Alignment of Rutile and Anatase TiO2. Nat. Mater. 12, 798-801 (2013).
-
(2013)
Nat. Mater.
, vol.12
, pp. 798-801
-
-
Scanlon, D.O.1
-
45
-
-
80053490992
-
Origin of the enhanced visible-light absorption in n-doped bulk anatase TiO2 from first-principles calculations
-
Harb, M., Sautet, P. & Raybaud, P. Origin of the Enhanced Visible-Light Absorption in N-Doped Bulk Anatase TiO2 from First-Principles Calculations. J. Phys. Chem. C 115, 19394-19404 (2011).
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 19394-19404
-
-
Harb, M.1
Sautet, P.2
Raybaud, P.3
-
46
-
-
79951513799
-
Increasing solar absorption for photocatalysis with black hydrogenated titanium dioxide nanocrystals
-
Chen, X., Liu, L., Yu, P. Y. & Mao, S. S. Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals. Science 331, 746-750 (2011).
-
(2011)
Science
, vol.331
, pp. 746-750
-
-
Chen, X.1
Liu, L.2
Yu, P.Y.3
Mao, S.S.4
-
47
-
-
15344345714
-
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves
-
VandeVondele, J. et al. QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves. Comp. Phys. Commun. 167, 103-128 (2005).
-
(2005)
Comp. Phys. Commun.
, vol.167
, pp. 103-128
-
-
Vandevondele, J.1
-
48
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868 (1996).
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
49
-
-
34648843516
-
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
-
VandeVondele, J. & Hutter, J. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. J. Chem. Phys. 127, 114105/1-114105/9 (2007).
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 1141051-1141059
-
-
Vandevondele, J.1
Hutter, J.2
-
50
-
-
0000160164
-
Separable dual-space Gaussian pseudopotentials
-
Goedecker, S., Teter, M. & Hutter, J. Separable dual-space Gaussian pseudopotentials. Phys. Rev. B 54, 1703-1710 (1996).
-
(1996)
Phys. Rev. B
, vol.54
, pp. 1703-1710
-
-
Goedecker, S.1
Teter, M.2
Hutter, J.3
-
51
-
-
77951680464
-
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
-
Grimme, S., Antony, J., Ehrlich, S. & Krieg, H. A consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu. J. Chem. Phys. 132, 154104/1-154104/19 (2010).
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 1541041-15410419
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
|