Computational design of donor-acceptor stacked polycyclic aromatic hydrocarbons as photocatalytic sites in carbon dots
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15640%2F25%3A73632064" target="_blank" >RIV/61989592:15640/25:73632064 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27740/25:10258561
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2025/nr/d5nr02170g" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2025/nr/d5nr02170g</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d5nr02170g" target="_blank" >10.1039/d5nr02170g</a>
Alternative languages
Result language
angličtina
Original language name
Computational design of donor-acceptor stacked polycyclic aromatic hydrocarbons as photocatalytic sites in carbon dots
Original language description
Carbon 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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/EH22_008%2F0004587" target="_blank" >EH22_008/0004587: Technology Beyond Nanoscale</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Nanoscale
ISSN
2040-3364
e-ISSN
2040-3372
Volume of the periodical
17
Issue of the periodical within the volume
39
Country of publishing house
GB - UNITED KINGDOM
Number of pages
15
Pages from-to
22834-22848
UT code for WoS article
001572646000001
EID of the result in the Scopus database
2-s2.0-105018168412