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Active site structure of a lithium phosphate catalyst for the isomerization of 2,3-epoxybutane to 3-buten-2-ol
- Source :
- Molecular Catalysis. 445:133-141
- Publication Year :
- 2018
- Publisher :
- Elsevier BV, 2018.
-
Abstract
- Basic lithium phosphate (B-LPO) catalyst selectively produces unsaturated alcohols from epoxides. The catalytic activity of B-LPO is known to originate from appropriate acidic-basic properties, but no details were available on the structure of the active site. In this study, experimental methods and DFT calculations were performed in an attempt to identify the active surface structure of B-LPO for the isomerization of 2,3-epoxybutane to 3-buten-2-ol. The experimental results showed that exchanged Na ions in B-LPO suppressed the formation of an acid-catalyzed by-product (methyl ethyl ketone). In addition, H2O had a negative effect on the formation of 3-buten-2-ol due to the preoccupation of the active site. DFT calculations in conjunction with these experimental observations showed that the most plausible active surface for the formation of 3-buten-2-ol is the (001) surface of LPO whose acidic proton is exchanged with Na atom. On this surface, the under-coordinated Li atoms and the surface P O groups are exposed, and these play a role in activating the C O bond of an epoxide ring, and in receiving a proton from the terminal carbon, respectively.
- Subjects :
- chemistry.chemical_classification
Ketone
biology
010405 organic chemistry
Process Chemistry and Technology
Epoxide
Active site
Active surface
010402 general chemistry
Heterogeneous catalysis
Ring (chemistry)
01 natural sciences
Medicinal chemistry
Catalysis
0104 chemical sciences
chemistry.chemical_compound
chemistry
biology.protein
Physical and Theoretical Chemistry
Isomerization
Subjects
Details
- ISSN :
- 24688231
- Volume :
- 445
- Database :
- OpenAIRE
- Journal :
- Molecular Catalysis
- Accession number :
- edsair.doi...........804af3e133f33795202613c2ca94dfa7