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Thermodynamic calculation on the formation of titanium hydride

Journal Article


Abstract


  • A modified Miedema model, using interrelationship among the basic properties of elements Ti and H, is employed to calculate the standard enthalpy of formation of titanium hydride TiHx (1 ≤ x ≤ 2). Based on Debye theories of solid thermal capacity, the vibrational entropy, as well as electronic entropy, is acquired by quantum mechanics and statistic thermodynamics methods, and a new approach is presented to calculate the standard entropy of formation of TiH2. The values of standard enthalpy of formation of TiHx decrease linearly with increase of x. The calculated results of standard enthalpy, entropy, and free energy of formation of TiH2 at 298.16 K are -142.39 kJ/mol, -143.0 J/(molK) and -99.75 kJ/mol, respectively, which is consistent with the previously-reported data obtained by either experimental or theoretical calculation methods. The results show that the thermodynamic model for titanium hydride is reasonable. © 2008 Chinese Physical Society.

Publication Date


  • 2008

Citation


  • Zhao, J. W., Ding, H., Tian, X. F., Zhao, W. J., & Hou, H. L. (2008). Thermodynamic calculation on the formation of titanium hydride. Chinese Journal of Chemical Physics, 21(6). doi:10.1088/1674-0068/21/06/569-574

Scopus Eid


  • 2-s2.0-58149492823

Volume


  • 21

Issue


  • 6

Abstract


  • A modified Miedema model, using interrelationship among the basic properties of elements Ti and H, is employed to calculate the standard enthalpy of formation of titanium hydride TiHx (1 ≤ x ≤ 2). Based on Debye theories of solid thermal capacity, the vibrational entropy, as well as electronic entropy, is acquired by quantum mechanics and statistic thermodynamics methods, and a new approach is presented to calculate the standard entropy of formation of TiH2. The values of standard enthalpy of formation of TiHx decrease linearly with increase of x. The calculated results of standard enthalpy, entropy, and free energy of formation of TiH2 at 298.16 K are -142.39 kJ/mol, -143.0 J/(molK) and -99.75 kJ/mol, respectively, which is consistent with the previously-reported data obtained by either experimental or theoretical calculation methods. The results show that the thermodynamic model for titanium hydride is reasonable. © 2008 Chinese Physical Society.

Publication Date


  • 2008

Citation


  • Zhao, J. W., Ding, H., Tian, X. F., Zhao, W. J., & Hou, H. L. (2008). Thermodynamic calculation on the formation of titanium hydride. Chinese Journal of Chemical Physics, 21(6). doi:10.1088/1674-0068/21/06/569-574

Scopus Eid


  • 2-s2.0-58149492823

Volume


  • 21

Issue


  • 6