Scholarlink

Theoretical studies are conducted to see mechanistic pathways for catalyst-free and catalytic polypropylene glycol (PG) transformation to propanal (PA). Based on the computational analysis, it is determined that HZSM5 supported PO to AC transformation activation energy is 14.4 kcal lower than the catalyst-free route. Computations show that the HZSM5 Al atom geometry is converted from tetrahedral to penta-coordination, which plays a crucial role in the catalytic effectiveness.

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Mechanistic Studies on HZSM5 Catalyzed Polypropylene Glycol Conversion to Propanal

  • 会议论文

  • 发表日期：

    2025年

查看全文
  • Yusif Abdullayev,
  • Vagif Abbasov,
  • Kanan Shikhaliyev,
  • Lala Afandiyeva,
  • Jochen Autschbach

摘要

Theoretical studies are conducted to see mechanistic pathways for catalyst-free and catalytic polypropylene glycol (PG) transformation to propanal (PA). Based on the computational analysis, it is determined that HZSM5 supported PO to AC transformation activation energy is 14.4 kcal lower than the catalyst-free route. Computations show that the HZSM5 Al atom geometry is converted from tetrahedral to penta-coordination, which plays a crucial role in the catalytic effectiveness.