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<p>To improve the storage stability and delay accuracy of boron series delayed composition, in this study, the reaction thermokinetic characteristics and microscopic reaction mechanism of B-Pb<sub>3</sub>O<sub>4</sub> delay composition were systematically analysed. Synchronous thermal analysis and differential scanning calorimetry were used to evaluate the thermodynamic properties of the delay composition. The kinetic parameters were calculated based upon Ozawa method. The macroscopic and microscopic reaction characteristics of Pb<sub>3</sub>O<sub>4</sub>-B were studied via X-ray photoelectron spectroscopy and density functional theory calculation. The reaction path and reaction site were determined by analysing the HOMO–LUMO orbit of reactants. The results showed that there are two reaction sites in the reaction process of lead tetraoxide and boron, which are Pb6 (Pb5) and Pb7 (Pb4) sites, respectively. The poor storage stability was mainly due to the reaction energy barrier of Pb<sub>3</sub>O<sub>4</sub> cluster and B being low, which are prone to chemical reactions in storage. The microscopic reaction mechanism of lead trioxide and boron mainly consists of five steps: Pb<sub>3</sub>O<sub>4</sub> + B → BO + 3PbO, (2) BO + Pb<sub>3</sub>O<sub>4</sub> → BO<sub>2</sub> + 3PbO, (3) B + PbO → BO + Pb, (4) BO + BO → B<sub>2</sub>O<sub>2</sub>, and (5) BO + BO<sub>2</sub> → B<sub>2</sub>O<sub>3</sub>, respectively.</p>

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Microscopic reaction mechanism of Pb3O4-B delay composition: experimental analysis and quantum chemical calculation

  • 期刊论文

  • 发表日期：

    2025年4月2日

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  • Han Zhang,
  • Ping-feng Li,
  • Chi-Min Shu,
  • Hong-bo Wu

摘要

To improve the storage stability and delay accuracy of boron series delayed composition, in this study, the reaction thermokinetic characteristics and microscopic reaction mechanism of B-Pb3O4 delay composition were systematically analysed. Synchronous thermal analysis and differential scanning calorimetry were used to evaluate the thermodynamic properties of the delay composition. The kinetic parameters were calculated based upon Ozawa method. The macroscopic and microscopic reaction characteristics of Pb3O4-B were studied via X-ray photoelectron spectroscopy and density functional theory calculation. The reaction path and reaction site were determined by analysing the HOMO–LUMO orbit of reactants. The results showed that there are two reaction sites in the reaction process of lead tetraoxide and boron, which are Pb6 (Pb5) and Pb7 (Pb4) sites, respectively. The poor storage stability was mainly due to the reaction energy barrier of Pb3O4 cluster and B being low, which are prone to chemical reactions in storage. The microscopic reaction mechanism of lead trioxide and boron mainly consists of five steps: Pb3O4 + B → BO + 3PbO, (2) BO + Pb3O4 → BO2 + 3PbO, (3) B + PbO → BO + Pb, (4) BO + BO → B2O2, and (5) BO + BO2 → B2O3, respectively.