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

Journal Article


Abstract


  • Density functional theory (DFT) and first principles molecular dynamics (FPMD) studies of pyrophosphate cluster Na 4 P 2 O 7 and triphosphate cluster Na 5 P 3 O 10 absorbed and decomposed on an Fe 2 O 3 (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.

Publication Date


  • 2018

Citation


  • Le, M. H., Tieu, A. K., Zhu, H., Ta, D. T., Yu, H., Ta, T. T.H., Tran, V. N. & Wan, S. (2018). Depolymerization of sodium polyphosphates on an iron oxide surface at high temperature. Physical Chemistry Chemical Physics, 20 (11), 7819-7835.

Scopus Eid


  • 2-s2.0-85044139454

Number Of Pages


  • 16

Start Page


  • 7819

End Page


  • 7835

Volume


  • 20

Issue


  • 11

Place Of Publication


  • United Kingdom

Abstract


  • Density functional theory (DFT) and first principles molecular dynamics (FPMD) studies of pyrophosphate cluster Na 4 P 2 O 7 and triphosphate cluster Na 5 P 3 O 10 absorbed and decomposed on an Fe 2 O 3 (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.

Publication Date


  • 2018

Citation


  • Le, M. H., Tieu, A. K., Zhu, H., Ta, D. T., Yu, H., Ta, T. T.H., Tran, V. N. & Wan, S. (2018). Depolymerization of sodium polyphosphates on an iron oxide surface at high temperature. Physical Chemistry Chemical Physics, 20 (11), 7819-7835.

Scopus Eid


  • 2-s2.0-85044139454

Number Of Pages


  • 16

Start Page


  • 7819

End Page


  • 7835

Volume


  • 20

Issue


  • 11

Place Of Publication


  • United Kingdom