![1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure](https://static.chemtradehub.com/structs/933/933989-32-3-51af.webp "1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure")
Dimethyl carbonate synthesis from CO2 and methanol over CeO2: elucidating the surface intermediates and oxygen vacancy-assisted reaction mechanism
Literature Information
Publication Date
2023-11-21
DOI
10.1039/D3SC04466A
Impact Factor
9.825
Authors
Toshiyuki Sugiyama, Francisco Medina, Wouter van Beek, Jun-ya Hasegawa
View Original
Abstract
Surface intermediate species and oxygen vacancy-assisted mechanism over CeO2 catalyst in the direct dimethyl carbonate (DMC) synthesis from carbon dioxide and methanol are suggested by means of transient spectroscopic methodologies in conjunction with multivariate spectral analysis. How the two reactants, i.e. CO2 and methanol, interact with the CeO2 surface and how they form decisive surface intermediates leading to DMC are unraveled by DFT-based molecular dynamics simulation by precise statistical sampling of various configurations of surface states and intermediates. The atomistic simulations and uncovered stability of different intermediate states perfectly explain the unique DMC formation profile experimentally observed upon transient operations, strongly supporting the proposed oxygen vacancy-assisted reaction mechanism.
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Source Journal
Chemical Science
CiteScore:
14.4
Self-citation Rate:
3.9%
Articles per Year:
1413
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Recommended Compounds
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2,6-Bis({(2R)-2-[hydroxy(diphenyl)methyl]-1-pyrrolidinyl}methyl)-4-methylphenol
CAS Number:
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Molecular Formula:
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CAS Number:
1032758-99-8
Molecular Formula:
C11H16BClN2O2
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CAS Number:
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Molecular Formula:
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