Computational design of donor-acceptor stacked polycyclic aromatic hydrocarbons as photocatalytic sites in carbon dots

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dc.contributor.authorHrivnák, Tomáš
dc.contributor.authorPykal, Martin
dc.contributor.authorRogach, Andrey L.
dc.contributor.authorOtyepka, Michal
dc.contributor.authorMedveď, Miroslav
dc.date.accessioned2026-03-20T12:19:03Z
dc.date.available2026-03-20T12:19:03Z
dc.date.issued2025
dc.descriptionIn: Nanoscale. Cambridge : The Royal Society of Chemistry, 2025. ISSN 2040-3364. Vol. 17, no. 39 (2025), pp. 22834-22848.
dc.description.abstractCarbon dots (CDs) are complex carbon-based nanomaterials with exceptional photoluminescence characteristics and great promise for sustainable metal-free photocatalysis. However, their structural heterogeneity poses a major challenge for the rational design and prediction of photocatalytic performance. To overcome this limitation, we propose a bottom-up strategy centered on CD-inspired systems with well-defined molecular architecture. Specifically, we computationally screened 5700 stacked polycyclic aromatic hydrocarbon aggregates, as representatives of CD aromatic domains, to identify donor–acceptor pairs capable of efficient charge separation under photoexcitation. Using a few carefully chosen molecular descriptors and a computationally efficient protocol, we identified best candidate systems for oxidative and reductive quenching pathways. Subsequent time-dependent density functional theory analysis confirmed that these systems exhibit key photocatalytic features: a charge-transfer character in the lowest excited state, well-separated bright local excitations, favorable redox potentials, and propensity for extended aggregation with core-surface charge separation. Our approach not only offers a practical design route for CD-like photocatalysts but also provides the fundamental understanding needed to engineer tunable, efficient, and sustainable donor–acceptor photocatalytic systems.
dc.description.sponsorshipMoravian-Silesian Region 00734/2023/RRC Experimental and theoretical studies of near-infrared-emitting and chiral carbon dot luminophores project TAČR CZ.02.01.01/00/22_008/0004587 TECHSCALE: Technologie za hranicí nanosvěta APVV-20-0098 Svetlom riadené molekulové prepínanie COST CA21101 COST Action - Confined molecular systems: from a new generation of materials to the stars (cosy) APVV-21-0346 Modifikácia povrchov ako bariéra pre adsorpciu proteínov VEGA 2/0098/23 In situ redukcia grafén oxidu asistovaná polymérnymi reťazcami: výpočtová a experimentálna štúdia Ministerstvo školstva, mládeže a telovýchovy ČR 90254 e-INFRA CZ Ina CZ.10.03.01/00/22_003/0000048 REFRESH - Research Excellence For Region Sustainability and High-tech Industries
dc.identifier.doihttps://doi.org/10.1039/D5NR02170G
dc.identifier.issn2040-3364
dc.identifier.issn2040-3372
dc.identifier.urihttps://repo.umb.sk/handle/123456789/1355
dc.language.isoen
dc.publisherThe Royal Society of Chemistry : Cambridge
dc.rightsCC BY Creative Commons Attribution 4.0. International
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectaromatizácia
dc.subjectaromatization
dc.subjectuhlík
dc.subjectcarbon
dc.subjectprenos náboja
dc.subjectnávrhy
dc.subjectpolycyklické aromatické uhľovodíky
dc.subjectpolyaromatické uhľovodíky
dc.subjectpolycylic aromatic hydrocarbons
dc.subjectpolyaromatic hydrocarbons
dc.subjectPAH
dc.subjectuhlíkové bodky
dc.subjectcarbon dots
dc.subjectfotokatalytické miesta
dc.subjectphotocatalytic sites
dc.subjectteória funkcionálu hustoty
dc.subjectredoxné reakcie
dc.titleComputational design of donor-acceptor stacked polycyclic aromatic hydrocarbons as photocatalytic sites in carbon dots
dc.typeArticle
dc.typeinfo:eu-repo/semantics/article

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