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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61989100:27740/25:10258561

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/EH22_008%2F0004587" target="_blank" >EH22_008/0004587: Technologie za hranicí nanosvěta</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Nanoscale

ISSN

2040-3364

e-ISSN

2040-3372

Svazek periodika

17

Číslo periodika v rámci svazku

39

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

15

Strana od-do

22834-22848

Kód UT WoS článku

001572646000001

EID výsledku v databázi Scopus

2-s2.0-105018168412