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

Autor: Sreejith Sreekantan, Chandrodai Pratap Singh, Sailaja Krishnamurty, Banu Marimuthu
Rok vydání: 2023
Předmět:
Zdroj: Chemistry – An Asian Journal. 18
ISSN: 1861-471X
1861-4728
DOI: 10.1002/asia.202201202
Popis: 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 ethyleneglycol (EG) production, selectively from cellulose. From the experimental results ZSM-5 (NaZSM-5/73.3%HZSM-5/67.7%) support is superior over HYNaY 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 ethylene glycol (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 C2-C3 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 Å 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.
Databáze: OpenAIRE
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