Work

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

Year: 2025

Type: article

Abstract: ions into 8-membered rings (8MRs) (Zr-ZOH). Analysis of Mulliken charges and partial density of states (DOS) suggested that the incorporation of zirconium into the SAPO-18 framework enhanced the electronic properties of the catalyst, leading to a significant increase in propylene selectivity. In summary, the DFT calculations provided valuable insights into the preferred coordination environments and electronic structures of zirconium species in the SAPO-18 catalyst. These results suggest that optimizing zirconium incorporation can lead to significant improvements in the catalytic performance of MTO processes, particularly with respect to propylene selectivity.

Source: RSC Advances

DOI: 10.1039/d5ra02292d

Authors: Saeedeh Soheili, Ali Nakhaei Pour

Institution: Ferdowsi University of Mashhad

Language: English

Topic: Zeolite Catalysis and Synthesis

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,042

Funders: Ferdowsi University of Mashhad, Faculty of Sciences, Ferdowsi University of Mashhad