@article {48259,
	title = {Investigation of the effect of zeolite supports and the role of W-species for one-pot catalytic conversion of cellulose to ethylene glycol: theoretical \& experimental studies.},
	journal = {Chemistry-An Asian Journal},
	volume = {18},
	year = {2023},
	month = {FEB },
	type = {Article},
	abstract = {<p>
	Endeavors were made to study the influence of various zeolite (HY, NaY, NaZSM-5 and HZSM-5) supports with (Al)-Ni-W metal combination catalysts for the ethylene glycol (EG) production, selectively from cellulose. From the experimental results ZSM-5 (NaZSM-5/73.3\% \&amp; HZSM-5/67.7\%) support is superior over HY \&amp; NaY support in selective EG production from cellulose. It was understood that W- species with oxygen vacancies (WO3-x, XPS analysis) plays an important role in producing the glycolaldehyde (GA) intermediate (via C-C cleavages), which on hydrogenation over Ni- sites selectively produce EG. Further, the studies based on the Density Functional Theory (DFT) were conducted to substantiate the involvement of the WO3-x species in the reaction. The adsorption energies and structural changes establish that the C-2-C-3 bond of the glucose elongates and thereby activates on adsorbing to WO3-x sites supporting the formation of GA. Activation of GA on Ni- sites is distinguished by an increase of 0.1 angstrom in C=O bond length, which facilitates the hydrogenation of C=O resulting in EG. The reaction pathway is explained through an analysis of CDD and DOS.</p>
},
	keywords = {Cellulose hydrogenolysis, DFT studies, ethylene glycol, zeolites},
	issn = {1861-4728},
	doi = {10.1002/asia.202201202},
	author = {Sreekantan, Sreejith and Singh, Chandrodai Pratap and Krishnamurty, Sailaja and Marimuthu, Banu}
}
