Iron Single-Atom Catalysts Anchored on Defect-Engineered N-Doped Graphene Reveal an Interplay between CO2 Reduction Activity and Stability

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15640%2F25%3A73631031" target="_blank" >RIV/61989592:15640/25:73631031 - isvavai.cz</a>

Alternative codes found

RIV/61989100:27740/25:10257846

Result on the web

<a href="https://pubs.acs.org/doi/10.1021/acssuschemeng.5c01417" target="_blank" >https://pubs.acs.org/doi/10.1021/acssuschemeng.5c01417</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acssuschemeng.5c01417" target="_blank" >10.1021/acssuschemeng.5c01417</a>

Result language

angličtina

Original language name

Iron Single-Atom Catalysts Anchored on Defect-Engineered N-Doped Graphene Reveal an Interplay between CO2 Reduction Activity and Stability

Original language description

The precise engineering of vacancies in nitrogen-doped graphene (NG) presents a promising strategy for stabilizing metal single-atom catalysts (SACs) and tuning their catalytic performance. We explore the role of vacancies in NG for stabilizing iron-based SACs (Fe-SACs) by using density functional theory (DFT). First, we examine the stability of various vacancy types in graphene and NG supports, addressing the question of preferential formation of specific structural defects as potential sites for metal binding. We reveal simple rules governing the stability of vacancies and show that nitrogen doping can bring about vacancy healing. We identify preferred binding sites for Fe atoms/ions, specifically single and double vacancies, and analyze how the nitrogen-doping pattern in a vacancy affects the interaction of Fe with the SAC support. The results show that the positions of nitrogen(s) and the local charge environment significantly influence the stability of the Fe-SACs. Notably, some Fe@NG configurations, although not the most thermodynamically stable, exhibit enhanced catalytic performance, particularly for a CO2 reduction reaction (CO2RR). These findings offer valuable insights into vacancy engineering as a strategy for designing high-performance Fe-SACs and emphasize the interplay among vacancy types, nitrogen concentration, and catalyst stability in driving the catalytic behavior.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

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)

Publication year

2025

Confidentiality

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

Name of the periodical

ACS Sustainable Chemistry &amp; Engineering

ISSN

2168-0485

e-ISSN

—

Volume of the periodical

13

Issue of the periodical within the volume

22

Country of publishing house

US - UNITED STATES

Number of pages

12

Pages from-to

"8319–8330"

UT code for WoS article

001498445000001

EID of the result in the Scopus database

2-s2.0-105006693449