Lignin which comes from plant cell walls is a potential renewable source of biofuels, chemicals, and other value-added products. It consists various aryl ethers, irregularly connected by a variety of linkages (β-O-4, 5-5, β-5, 4-O-5, β-1, dibenzodioxocin, and β-β) which creates a complex structural network; hence, selective bond breaking events are required for the production of other useful products. Out of all these linkages β-O-4 linkage is predominant. Protonated zeolites are the subject of growing interest due to their moderate acid strength now a day for this purpose. In this work, properties and behavior of protonated Al based Brønsted acidic MWW-2D zeolites in the presence of different solvents (water and methanol) have been investigated by means of periodic density functional theory (DFT) approaches while performing ab initio molecular dynamic simulations (AIMD). These Brønsted acid sites can create catalytic environment to cleave C-O bond presents in lignin dimers. Different solvents can also affect structure and acidity of catalyst for the cleavage of C-O bond presents in the lignin dimers. Effect of changing the ratio of surface substituted H and OH has been investigated on reaction mechanism of cleavage of β-O-4 linkage also.  Overall, model acid substituted zeolites in MWW framework are characterized by first principles DFT calculations, with the aim of gaining detailed insights into the reaction mechanism for dissociation of β-O-4 linkage. <br/>

Mechanistic investigation of dissociation of β-O-4 linkage in the presence of solvent on MWW-2D zeolite framework

255th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.