Thermodynamic Modeling of Oxidation of Tin Nanoparticles

Abstract

A thorough thermodynamic analysis of oxidation of tin nanoparticles was performed. Solid tin oxides SnO 2 , Sn 3 O 4 and SnO were considered according to the bulk phase diagram and a number of experimental results on tin nanostructures oxidation were taken into account in the assessment. Two equilibrium models with different spatial configuration, namely two single-component particles and core-shell model were explored. The surface energies for solid SnO and Sn 3 O 4 were obtained on the basis of DFT calculations while the interfacial energies at SnO 2 (s)/Sn(l) and Sn 3 O 4 (s)/Sn(l) interfaces were assessed using a broken bond approximation. The opposite influence of nanosizing on stability of SnO 2 and SnO/Sn 3 O 4 oxides is demonstrated. It is due to the surface contribution which is higher for SnO 2 (s) than Sn(l) while lower for SnO(s) and Sn 3 O 4 (s) compared to Sn(l). This situation can explain some experimental findings during oxidation of Sn nanoparticles, namely an increased stability of SnO(s) and Sn 3 O 4 (s) with respect to both liquid tin and solid tin dioxide.Keywords surface energy Á thermodynamic modeling Á tin nanoparticles Á tin oxides This invited article is part of a special issue of the Journal of Phase Equilibria and Diffusion in honor of Prof. Jan Vrestal's 80th birthday. This special issue was organized by Prof.

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