ArticleRSC advances2025
Consideration of the methanol-to-olefins (MTO) reaction over different zirconium species of the Zr-SAPO catalyst: a comprehensive periodic DFT investigation.
Article in RSC advances, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
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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