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This work has been supported by the European Union through ERC-AdG-2014-671093 (SynCatMatch) and by the Spanish Government through "Severo Ochoa"(SEV-2016-0683, MINECO) and MAT2017-82288-C2-1-P (AEI/FEDER, UE) Projects. E.F.V. thanks Spanish MINECO for her fellowship SVP-2013-068146.

Analysis of institutional authors

Fernández Villanueva, EstefaníaAuthorFernandez, EAuthorCorma, AAuthor

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Article

The Crucial Role of Cluster Morphology on the Epoxidation of Propene Catalyzed by Cu5: A DFT Study

Publicated to:Journal Of Physical Chemistry c. 124 (39): 21549-21558 - 2020-10-01 124(39), DOI: 10.1021/acs.jpcc.0c06295

Authors: Fernandez, Estefania; Boronat, Mercedes; Corma, Avelino

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Abstract

The selective oxidation of propene to propene oxide (PO) is an industrially relevant and still challenging reaction that requires the design of highly specific catalysts able to improve simultaneously activity and selectivity. Metallic copper exhibits high selectivity toward propene epoxidation that drops when the catalyst surface is oxidized under reaction conditions. On the basis of previous work showing that small planar Cu-5 clusters are more resistant to oxidation than 3D ones, we have performed a detailed theoretical study of the mechanism of propene oxidation with molecular O-2 and atomic O adsorbed on both planar and 3D Cu-5 clusters. The desired pathways leading to PO as well as the undesired routes producing propanal, acetone, or allyl intermediates that finally evolve to acrolein or CO2 have been considered, and the global analysis of all data indicates that planar Cu-5 clusters are promising candidates for the selective epoxidation of propene.

Keywords

AcetoneAliphatic compoundsBasis-setsCatalyst selectivityCatalyst surfacesCluster morphologyCopperCopper compoundsCopper metallurgyDesign for testabilityEnhancementEthyleneHydrogenMorphologyOxidationOxidation resistancePropene epoxidationPropene oxidationPropylenePropylene epoxidationReaction conditionsSelective epoxidationSelective oxidationSilver catalystsSizeSplit-valenceSurface reactionsTheoretical study

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Journal Of Physical Chemistry c due to its progression and the good impact it has achieved in recent years, according to the agency Scopus (SJR), it has become a reference in its field. In the year of publication of the work, 2020, it was in position , thus managing to position itself as a Q1 (Primer Cuartil), in the category Surfaces, Coatings and Films. Notably, the journal is positioned above the 90th percentile.

From a relative perspective, and based on the normalized impact indicator calculated from the Field Citation Ratio (FCR) of the Dimensions source, it yields a value of: 2.34, which indicates that, compared to works in the same discipline and in the same year of publication, it ranks as a work cited above average. (source consulted: Dimensions Jun 2025)

Specifically, and according to different indexing agencies, this work has accumulated citations as of 2025-06-04, the following number of citations:

  • WoS: 15
  • Scopus: 16
  • OpenCitations: 15

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-06-04:

  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 10 (PlumX).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

Leadership analysis of institutional authors

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (FERNÁNDEZ DE VELASCO SANZ, ESTIBALIZ) and Last Author (Corma Canós, Avelino).

the author responsible for correspondence tasks has been Boronat, M.