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This work was carried out with financial support from the Ministerio de Ciencia, Innovacion y Universidades (Project PID2021-125207NB-C32) and Comunidad de Madrid (PS2018/EMT-4329 AIRTEC-CM). Thanks are given to the CTI (CSIC) and to the Irish Centre for High-End Computing (ICHEC, Dublin) for their continued computational support.

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February 13, 2023
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Reactivity of a model of B3P3-doped nanographene with up to three CO2 molecules

Publicated to:Scientific Reports. 13 (1): 2407-2407 - 2023-12-01 13(1), DOI: 10.1038/s41598-023-29336-y

Authors: Ferrer, M; Alkorta, I; Elguero, J; Oliva-Enrich, JM

Affiliations

Doctoral School, Universidad Autónoma de Madrid, 28049, Madrid, Spain. - Author
Inst Quim Fis Rocasolano CSIC, Serrano 119, Madrid 28006, Spain - Author
Inst Quim Med CSIC, Juan Cierva 3, Madrid 28006, Spain - Author
Instituto de Química Médica (CSIC), Juan de la Cierva, 3, 28006, Madrid, Spain. - Author
Instituto de Química Médica (CSIC), Juan de la Cierva, 3, 28006, Madrid, Spain. ibon@iqm.csic.es. - Author
Instituto de Química-Física Rocasolano (CSIC), Serrano, 119, 28006, Madrid, Spain. - Author
Univ Autonoma Madrid, Doctoral Sch, Madrid 28049, Spain - Author
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Abstract

The reactivity of a B3P3-doped hexa-cata-hexabenzocoronene, as a model of nanographene (B3P3-NG), towards carbon dioxide was studied at the DFT M06-2X/6-311++G(3df,3pd)//M06-2X/6-31+G* level of theory. This compound can be classified as a poly-cyclic poly-Frustrated Lewis Pair (FLP) system, as it presents more than one Lewis Acid/Lewis Base pair on its surface, making the capture of several carbon dioxide molecules possible. Two scenarios were considered to fully characterize the capture of CO2 by this multi-FLP system: (i) fixation of three CO2 molecules sequentially one by one; and (ii) simultaneous contact of three CO2 molecules with the B3P3-NG surface. The resulting adducts were analyzed as function of activation barriers and the relative stability of the CO2 capture. A cooperativity effect due to the π-delocalization of the hexa-cata-hexabenzocoronene is observed. The fixation of a CO2 molecule modifies the electronic properties. It enhances the capture of additional CO2 molecules by changing the acidy and basicity of the rest of the boron and phosphorus atoms in the B3P3-NG system.© 2023. The Author(s).

Keywords

activationadductcapturecarbon-dioxideconsumptionheterocyclic carbenesFrustrated lewis pairs

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Scientific Reports due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2023, it was in position 25/134, thus managing to position itself as a Q1 (Primer Cuartil), in the category Multidisciplinary Sciences.

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: 2.39, 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 Jul 2025)

Specifically, and according to different indexing agencies, this work has accumulated citations as of 2025-07-16, the following number of citations:

  • WoS: 2
  • Scopus: 3

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 2025-07-16:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 4.
  • 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: 4 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 5.45.
  • The number of mentions on the social network Facebook: 1 (Altmetric).
  • The number of mentions on the social network X (formerly Twitter): 10 (Altmetric).

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:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.