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Thermodynamic correlations and band gap calculations in metal oxides |
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| Authors: | J. Portier H.S. Hilal I. Saadeddin S.J. Hwang M.A. Subramanian G. Campet |
| Affiliation: | aInstitut de Chimie de la Matière Condensée de Bordeaux (ICMCB), 87 Avenue du Dr. A Schweitzer, 33608 Pessac, France bDepartment of Chemistry, An-Najah N. University, PO Box 7, Nablus, Palestine cDepartment of Applied Chemistry, College of Natural Sciences, Konkuk University Chungju Campus, Chungju, Chungbuk 380-701, Republic of Korea dCentral Research and Development, Dupont Company, Wilmington, DE 19880-0328, USA |
| Abstract: | Thermodynamic parameters and energy-band gap of a given metal oxide, are suitable measures of its stability. For this reason, direct correlations between energy-band gap or chemical hardness, and thermodynamic parameters (e.g. standard enthalpy of formation) have been constructed for different metal oxides. Furthermore, a simple relationship to calculate values of energy-band gaps, for metal oxides, from values of their enthalpies of formation, is presented here. When tested, an appreciable number of metal oxides from s- , p- and d-blocks well obeyed the relationship, while a number of metal oxides deviated. A qualitative theoretical account for such different behaviors is presented here. |
| Keywords: | Energy-band gap Electronegativity Enthalpy of formation Free energy Cation polarisability |
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