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Ab initio molecular dynamics study on the role of water in the reaction mechanism during methanol conversion in H-SAPO-34

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Tue, 01/03/2016 - 09:28 -- simon

Description 

Recently, the methanol-to-olefin (MTO) process received a growing interest as one of the most prominent technologies to bypass crude oil in the production of light olefins. H-SAPO-34 is an important industrial catalyst for this process due to its high selectivity to light olefins. Nowadays, reaction mechanisms based on hydrocarbon pool (HP) species, which co-catalyze the reactions, have been generally accepted. The question how water, a byproduct of methanol synthesis and the MTO process itself, influences the methanol conversion reactions over H-SAPO-34 however remains up to date unanswered. In this project, this issue will be addressed at a molecular level using advanced dynamic techniques. The gained knowledge will help to determine the optimal methanol-water ratio in the feed and in the further optimization of the MTO process.

Period 

Tuesday, 1 March, 2016 to Wednesday, 31 August, 2016

Node days 

4 880.00 days

Users

S. Bailleul, P. Cnudde, J. Van der Mynsbrugge, V. Van Speybroeck

Remaining days 

4 880.00 days

TIER1 reference n°

2016-03

Status 

Approved

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