First Principles Study on Thermodynamic Properties of PbSb2O6
The space group of PbSb2O6 is P-31m.PbSb2O6 has a broad application prospect in the fields of photocatalysts,glass materials and semiconductors due to its special layered structure with irregular polyhedra,tunnel structure,hybrid state of valence,conduction bands and deep oxidation potential.There is currently significant research on the preparation of PbSb2O6.In order to understand the chemical reactivity and thermodynamic stability conditions of PbSb2O6 in practical applications,it is necessary to study its thermodynamic properties.Based on the first principles of density functional theory,the standard enthalpy of formation,entropy,heat capacity and thermal expansion coefficient of PbSb2O6 are studied in this paper.
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