Home › iyad › Publications › Published Researches

Thermodynamic Correlations and Band Gap Calculations in Metal Oxides

iyad's picture
Mon, 2014-03-03 13:24 — Iyad SAADEDDIN
Journal Title, Volume, Page: 
Progress in Solid State Chemistry Volume 32, Issues 3-4, 2004, Pages 207-217
Year of Publication: 
2005
Link: 
http://www.sciencedirect.com/science/article/pii/S0079678605000038
Authors: 
I. Saadeddin
Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB), 87 Avenue du Dr. A Schweitzer, 33608 Pessac, France
Current Affiliation: 
Department of Physics, Faculty of Science, An-Najah National University, Palestine
[email protected]
H. S. HILAL
Department of Chemistry, An-Najah N. University, PO Box 7, Nablus, Palestine
[email protected]
S.J. HWANG
Department of Applied Chemistry, College of Natural Sciences, Konkuk University Chungju Campus, Chungju, Chungbuk 380-701, Republic of Korea
G. Campet
Department of Applied Chemistry, College of Natural Sciences, Konkuk University Chungju Campus, Chungju, Chungbuk 380-701, Republic of Korea
M.A. Subramanian
Central Research and Development, Dupont Company, Wilmington, DE 19880-0328, USA
Preferred Abstract (Original): 

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.