Insights into the mechanistic CO2 conversion to methanol on single Ru atom anchored on MoS2 monolayer
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F23%3APU150309" target="_blank" >RIV/00216305:26620/23:PU150309 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S2468823122007647?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2468823122007647?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.mcat.2022.112878" target="_blank" >10.1016/j.mcat.2022.112878</a>
Alternative languages
Result language
angličtina
Original language name
Insights into the mechanistic CO2 conversion to methanol on single Ru atom anchored on MoS2 monolayer
Original language description
Single atom catalysts (SACs) have received great attention due to their promising catalytic activity and sustainability. In this regard, the catalytic activity toward CO2 conversion reaction can be efficiently improved by the addition of single transition metal anchored on the 2D MoS2 monolayer. In this work, we explore the potential utilization of Ru@MoS2 as a promising SAC for the CO2 reduction reaction (CO2RR) by using first principles simulations. The stability of the so-formed SAC was evaluated in terms of binding energy, and the reaction paths leading to the production of CO and methanol was investigated. Our results show the great potential of Ru@MoS2 as SAC for the CO2 conversion to methanol as the main product, and contribute to shed light on the complex reaction mechanism aiming at the development of more efficient catalytic 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
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Continuities
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Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecular Catalysis
ISSN
2468-8231
e-ISSN
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Volume of the periodical
535
Issue of the periodical within the volume
1
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
12
Pages from-to
„“-„“
UT code for WoS article
000909897800001
EID of the result in the Scopus database
2-s2.0-85144493635