Consideration of the methanol-to-olefins (MTO) reaction over different zirconium species of the Zr-SAPO catalyst: a comprehensive periodic DFT investigation.

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Tác giả: Ali Nakhaei Pour, Saeedeh Soheili

Ngôn ngữ: eng

Ký hiệu phân loại: 070.194 Radio

Thông tin xuất bản: England : RSC advances , 2025

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Bộ sưu tập: NCBI

ID: 748001

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Methanol-to-olefins (MTO) conversion is a crucial industrial process for producing valuable light olefins, but developing highly efficient and selective catalysts remains a significant challenge. The incorporation of zirconium has been shown to enhance the catalytic performance of MTO catalysts. In this study, periodic density functional theory (DFT) calculations were employed to investigate the stability and reactivity of zirconium species within the SAPO-18 framework. Results revealed that loading Zr

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