Jing-wei Zhao, Hua Ding, Xue-feng Tian, Wen-juan Zhao, Hong-liang Hou. Thermodynamic Calculation on the Formation of Titanium Hydride[J]. Chinese Journal of Chemical Physics , 2008, 21(6): 569-574. doi: 10.1088/1674-0068/21/06/569-574
Citation: Jing-wei Zhao, Hua Ding, Xue-feng Tian, Wen-juan Zhao, Hong-liang Hou. Thermodynamic Calculation on the Formation of Titanium Hydride[J]. Chinese Journal of Chemical Physics , 2008, 21(6): 569-574. doi: 10.1088/1674-0068/21/06/569-574

Thermodynamic Calculation on the Formation of Titanium Hydride

doi: 10.1088/1674-0068/21/06/569-574
Funds:  This work was supported by the Major Basic Research Programs of National Security of China.
  • Received Date: 2008-04-01
  • 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/(mol?K) and -99.75 kJ/mol, respectively, which is consistent with the previously-reported data obtained by either experimental or theoretic
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Thermodynamic Calculation on the Formation of Titanium Hydride

doi: 10.1088/1674-0068/21/06/569-574
Funds:  This work was supported by the Major Basic Research Programs of National Security of China.

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/(mol?K) and -99.75 kJ/mol, respectively, which is consistent with the previously-reported data obtained by either experimental or theoretic

Jing-wei Zhao, Hua Ding, Xue-feng Tian, Wen-juan Zhao, Hong-liang Hou. Thermodynamic Calculation on the Formation of Titanium Hydride[J]. Chinese Journal of Chemical Physics , 2008, 21(6): 569-574. doi: 10.1088/1674-0068/21/06/569-574
Citation: Jing-wei Zhao, Hua Ding, Xue-feng Tian, Wen-juan Zhao, Hong-liang Hou. Thermodynamic Calculation on the Formation of Titanium Hydride[J]. Chinese Journal of Chemical Physics , 2008, 21(6): 569-574. doi: 10.1088/1674-0068/21/06/569-574

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