Zeolites as Solid Solvents: Explaining the Chloromethane Hydrolysis over Metal-Exchanged Zeolite Y by DFT Calculations.

ABSTRACT: We report a theoretical DFT study of the reaction pathways for chloromethane hydrolysis over metal-exchanged zeolites (Li⁺, Na⁺, K⁺, and Mg²⁺). A cluster of 78 T atoms (T referring to Si or Al atoms), comprising the zeolite Y super cavity coupled with the sodalite cage and three hexagonal prism units (Si_(78-x)Al _x O₁₂₉H₅₄; x = 1 or 2), was used in the calculations. The study was carried out using the ONIOM method. The high layer was computed at M062X/6-31++G(d,p), whereas the low layer was computed at the PM6 level of theory. The energy profile was obtained by single-point calculations at the M062X/6-31++G(d,p) for the entire structure. The first step studied was the adsorption of c

SUBMITTER: Rosenbach N 

PROVIDER: S-EPMC11447861 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature