Investigating the Interaction between Methanol and the Heulandite-type Zeolite using First Principle Molecular Dynamic

The interaction between methanol and the Heulandite-type zeolite has been unveiled to give an atomic scale detail regarding catalytic activity of this for conversion. study was carried out by first principle molecular dynamics get insight into structure electronic behaviour inside at different temperatures. studied when location proton Bronsted acid sites varied both possible direct less with methanol. results show that interacts from a cationic species [CH3OH2]+ in 300K 573K conditions. However, is located far methanol, formation hindered. This provides design Heulandite type toward transformation.