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 Zn and Sn based MWW-2D zeolites have been investigated by means of periodic density functional theory (DFT) approaches. These acid sites can create catalytic environment to cleave C-O bond presents in 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, 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.

Mechanistic investigation of dissociation of β-O-4 linkage in the gas phase on Zn and Sn contained MWW-2D zeolite framework

2019 Spring National Meeting

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