uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Detecting Important Intermediates in Pd Catalyzed Depolymerization of a Lignin Model Compound by a Combination of DFT Calculations and Constrained Minima Hopping
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Organic Chemistry.
Stockholm Univ, Dept Organ Chem, S-10691 Stockholm, Sweden..
Stockholm Univ, Dept Organ Chem, S-10691 Stockholm, Sweden..
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Show others and affiliations
2016 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 41, 23469-23479 p.Article in journal (Refereed) Published
Abstract [en]

Density functional theory (DFT) calculations, combined with a constrained minima hopping algorithm (global minimum search while preserving the molecular identity), have been performed to investigate important reaction intermediates for the heterogeneously catalyzed beta-O-4' bond cleavage in lignin derivatives. More specifically, we have studied the adsorption properties of a keto tautomer (1-methoxypropan-2-one) and its enol form on a catalytically active Pd(111) surface. In agreement with experiments, we find that for the gas phase molecules the keto tautomer is the most stable. Interestingly, the enol tautomer has a higher affinity to the Pd catalyst than the keto form, and becomes the most stable molecular form when adsorbed on the catalyst surface. The global minimum complex found on the metal surface corresponds to an enolate structure formed when the enol tautomer chemisorbs onto the surface and donates its pi-electrons from the C=C region to two adjacent palladium atoms. The actual formation of a chemical bond to the surface in the case of the enol molecule could be the key to understanding why the enol derivative is needed for an efficient beta-O-4' bond cleavage.

Place, publisher, year, edition, pages
2016. Vol. 120, no 41, 23469-23479 p.
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-308643DOI: 10.1021/acs.jpcc.6b05622ISI: 000386107600018OAI: oai:DiVA.org:uu-308643DiVA: diva2:1050786
Funder
Swedish Energy AgencySwedish Research CouncileSSENCE - An eScience Collaboration
Available from: 2016-11-30 Created: 2016-11-29 Last updated: 2016-11-30Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Srifa, PemikarHermansson, KerstiBroqvist, Peter
By organisation
Organic ChemistryStructural Chemistry
In the same journal
The Journal of Physical Chemistry C
Materials Chemistry

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 392 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf