Change search
ReferencesLink to record
Permanent link

Direct link
Hydrophobicity and Hydrophilicity Balance Determines Shape Selectivity of Suzuki Coupling Reactions Inside Pd@meso-SiO2 Nanoreactor
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
Show others and affiliations
2016 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 19, 10244-10251 p.Article in journal (Refereed) PublishedText
Abstract [en]

Molecular sorting and catalysis directed by shape selectivity have been extensively applied in porous extended frameworks for a low-carbon, predictable, renewable component of modern industry. A comprehensive understanding of the underlying recognition mechanism toward different shapes is unfortunately still missing, owing to the lack of structural and dynamic information under operating conditions. We demonstrate here that such difficulties can be overcome by state-of-the-art molecular dynamics simulations which provide atomistic details that are not accessible experimentally, as exemplified by our interpretation for the experimentally observed aggregation induced shape selectivity for Suzuki C-C coupling reaction catalyzed by Pd particles in mesoporous silica. It is found that both aggregation ability and aggregating pattern of the reactants play the decisive role in controlling the shape selectivity, which are in turn determined by the balance between the hydrophobicity and hydrophilicity of the reactants, or in other words, by the balance between the noncovalent hydrogen bonding interaction and van der Waals forces. A general rule that allows prediction of the shape selectivity of a reactant has been proposed and verified against experiments. We show that molecular modeling is a powerful tool for rational design of new mesoporous systems and for the control of catalytic reactions that are important for the petrochemical industry.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2016. Vol. 120, no 19, 10244-10251 p.
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-188733DOI: 10.1021/acs.jpcc.6b00616ISI: 000376417500016ScopusID: 2-s2.0-84971326545OAI: oai:DiVA.org:kth-188733DiVA: diva2:939685
Note

QC 20160620

Available from: 2016-06-20 Created: 2016-06-17 Last updated: 2016-06-20Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Li, XinJi, YongfeiLuo, Yi
By organisation
Theoretical Chemistry and Biology
In the same journal
The Journal of Physical Chemistry C
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 21 hits
ReferencesLink to record
Permanent link

Direct link