Depolymerization of sodium polyphosphates on an iron oxide surface at high temperature

M. H. Le; A. K. Tieu; H. Zhu; D. T. Ta; H. Yu; T. T. H. Ta; V. N. Tran; S. Wan

doi:10.1039/C7CP08364E

Depolymerization of sodium polyphosphates on an iron oxide surface at high temperature†

M. H. Le,

^a A. K. Tieu,^a H. Zhu,

*^a D. T. Ta,^a H. Yu,

^b T. T. H. Ta,^a V. N. Tran^a and S. Wan^a

Author affiliations

* Corresponding authors

^a School of Mechanical, Materials, Mechatronic and Biomedical Engineering, University of Wollongong, Northfield Avenue, Wollongong, NSW, Australia
E-mail: hongtao@uow.edu.au

^b School of Chemistry, University of Wollongong, Northfield Avenue, Wollongong, NSW, Australia

Abstract

Density functional theory (DFT) and first principles molecular dynamics (FPMD) studies of pyrophosphate cluster Na₄P₂O₇ and triphosphate cluster Na₅P₃O₁₀ absorbed and decomposed on an Fe₂O₃(0001) surface have been conducted. Comparative analyses of the structure properties and adsorption processes during the simulation at elevated temperature have been carried out. The results depict the key interactions including the covalent P–O bonds, pure ionic Na–O or Fe–O interactions. The iron oxide surface plays an important role in the bridging bond decomposition scheme which can both promote and suppress phosphate depolymerization. It is found that the chain length of polyphosphates does not have considerable effects on the decomposition of phosphate clusters. This study provides detailed insights into the interaction of a phosphate cluster on an iron oxide surface at high temperature, and in particular the depolymerization/polymerization of an inorganic phosphate glass lubricant, which has an important behavior under hot metal forming conditions.

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DOI: https://doi.org/10.1039/C7CP08364E
Article type: Paper
Submitted: 14 Dec 2017
Accepted: 19 Feb 2018
First published: 21 Feb 2018

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Phys. Chem. Chem. Phys., 2018,20, 7819-7835

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Depolymerization of sodium polyphosphates on an iron oxide surface at high temperature

M. H. Le, A. K. Tieu, H. Zhu, D. T. Ta, H. Yu, T. T. H. Ta, V. N. Tran and S. Wan, Phys. Chem. Chem. Phys., 2018, 20, 7819 DOI: 10.1039/C7CP08364E

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Physical Chemistry Chemical Physics

Depolymerization of sodium polyphosphates on an iron oxide surface at high temperature†

Abstract

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Depolymerization of sodium polyphosphates on an iron oxide surface at high temperature

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