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Issue 11, 2018
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Depolymerization of sodium polyphosphates on an iron oxide surface at high temperature

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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.

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

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Publication details

The article was received on 14 Dec 2017, accepted on 19 Feb 2018 and first published on 21 Feb 2018


Article type: Paper
DOI: 10.1039/C7CP08364E
Citation: 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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