Titanium dioxide (anatase)


Gas phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Quantity Value Units Method Reference Comment
Δfgas-73.000kcal/molReviewChase, 1998Data last reviewed in December, 1973
Quantity Value Units Method Reference Comment
gas,1 bar62.175cal/mol*KReviewChase, 1998Data last reviewed in December, 1973

Gas Phase Heat Capacity (Shomate Equation)

Cp° = A + B*t + C*t2 + D*t3 + E/t2
H° − H°298.15= A*t + B*t2/2 + C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 − E/(2*t2) + G
    Cp = heat capacity (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 4000. to 6000.
A 15.25530
B -1.055970
C 0.258295
D -0.014057
E -1.246711
F -80.32359
G 77.20110
H -73.00010
ReferenceChase, 1998
Comment Data last reviewed in December, 1973

Condensed phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Quantity Value Units Method Reference Comment
Δfliquid-213.68kcal/molReviewChase, 1998Data last reviewed in December, 1973
Quantity Value Units Method Reference Comment
liquid,1 bar17.28cal/mol*KReviewChase, 1998Data last reviewed in December, 1973

Liquid Phase Heat Capacity (Shomate Equation)

Cp° = A + B*t + C*t2 + D*t3 + E/t2
H° − H°298.15= A*t + B*t2/2 + C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 − E/(2*t2) + G
    Cp = heat capacity (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 2130. to 4000.
A 24.00000
B 1.432021×10-8
C -4.294281×10-9
D 4.397410×10-10
E 8.585531×10-9
F -228.4120
G 34.80779
H -213.6840
ReferenceChase, 1998
Comment Data last reviewed in December, 1973

Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference Comment
9.5 ± 0.5EIBalducci, Gigli, et al., 1985LBLHLM
9. ± 0.5EIBalducci, Gigli, et al., 1985, 2LBLHLM
10.4 ± 1.0EIBanon, Chatillon, et al., 1982LBLHLM
9.5 ± 0.1EIHildenbrand, 1976LLK
10.2 ± 0.2EIRauh and Ackermann, 1974LLK
11.56 ± 0.14EIWu and Wahlbeck, 1972LLK
8.5 ± 0.5EIBalducci, De Maria, et al., 1972LLK
9. ± 0.2EIMesnard, Uzan, et al., 1966RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
OTi+13.7 ± 0.5OEIBanon, Chatillon, et al., 1982LBLHLM
TiO+8. ± 0.5OEIMesnard, Uzan, et al., 1966RDSH
Ti+14.6 ± 0.5O2EIBanon, Chatillon, et al., 1982LBLHLM
Ti+20. ± 0.2?EIMesnard, Uzan, et al., 1966RDSH

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Balducci, Gigli, et al., 1985
Balducci, G.; Gigli, G.; Guido, M., Identification and stability determinations for the gaseous titanium oxide molecules Ti2O3 and Ti2O4, J. Chem. Phys., 1985, 83, 1913. [all data]

Balducci, Gigli, et al., 1985, 2
Balducci, G.; Gigli, G.; Guido, M., Mass spectrometric study of the thermochemistry of gaseous EuTiO3 and TiO2, J. Chem. Phys., 1985, 83, 1909. [all data]

Banon, Chatillon, et al., 1982
Banon, S.; Chatillon, C.; Allibert, M., High temperature mass spectrometric study of ionization and fragmentation of TiO and TiO2 gas under electron impact, High Temp. Sci., 1982, 15, 17. [all data]

Hildenbrand, 1976
Hildenbrand, D.L., Mass spectrometric studies of the thermochemistry of gaseous TiO and TiO2, Chem. Phys. Lett., 1976, 44, 281. [all data]

Rauh and Ackermann, 1974
Rauh, E.G.; Ackermann, R.J., First ionization potentials of some refractory oxide vapors, J. Chem. Phys., 1974, 60, 1396. [all data]

Wu and Wahlbeck, 1972
Wu, H.Y.; Wahlbeck, P.G., Vapor pressures of TiO(g) in equilibrium with Ti2O3(s) Ti3O5(s, β); dissociation energy of TiO(g), J. Chem. Phys., 1972, 56, 4534. [all data]

Balducci, De Maria, et al., 1972
Balducci, G.; De Maria, G.; Guido, M.; Piacente, V., Dissociation energy of TiO and TiO2 gaseous molecules, J. Chem. Phys., 1972, 56, 3422. [all data]

Mesnard, Uzan, et al., 1966
Mesnard, G.; Uzan, R.; Cabaud, B., Etude au spectrometre de masse des produits d'evaporation du bioxyde de titane et du titanate de baryum, Rev. Phys. Appl., 1966, 1, 123. [all data]


Notes

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