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<p>The introduction of boron into the aluminophosphate AlPO-41 framework (AFO structure), enhanced by the presence of silicon, was investigated using solid-state NMR spectroscopy and DFT calculations. While boron incorporation into the pure AlPO-41 was negligible, simultaneous co-substitution with silicon facilitated the stabilization of tetrahedral boron within the framework, as evidenced by&#xa0;<sup>11</sup>B solid-state&#xa0;NMR.&#xa0;<sup>29</sup>Si&#xa0;NMR revealed a more uniform silicon distribution in BSAPO-41 compared to SAPO-41, with isolated Si(4Al) sites and silicon patches identified. The theoretical modeling suggested preferential substitution sites for Si and B. These findings highlight the synergistic role of silicon in enabling boron incorporation, offering a pathway to fine-tune the acidity and catalytic properties of aluminophosphate molecular sieves. Additionally, the theoretical modeling allowed to establish the mechanism of hydration of AlPO-41.</p>

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NMR Spectroscopic and Theoretical Analysis of Boron Incorporation into the AlPO-41 Framework Facilitated by Silicon

  • 期刊论文

  • 发表日期：

    2025年7月12日

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  • Ilya V. Yakovlev,
  • Aleksandr V. Toktarev,
  • Aleksandr A. Shubin,
  • Evgeniy S. Papulovskiy,
  • Olga B. Lapina

摘要

The introduction of boron into the aluminophosphate AlPO-41 framework (AFO structure), enhanced by the presence of silicon, was investigated using solid-state NMR spectroscopy and DFT calculations. While boron incorporation into the pure AlPO-41 was negligible, simultaneous co-substitution with silicon facilitated the stabilization of tetrahedral boron within the framework, as evidenced by 11B solid-state NMR. 29Si NMR revealed a more uniform silicon distribution in BSAPO-41 compared to SAPO-41, with isolated Si(4Al) sites and silicon patches identified. The theoretical modeling suggested preferential substitution sites for Si and B. These findings highlight the synergistic role of silicon in enabling boron incorporation, offering a pathway to fine-tune the acidity and catalytic properties of aluminophosphate molecular sieves. Additionally, the theoretical modeling allowed to establish the mechanism of hydration of AlPO-41.