CO2 thermoreduction to methanol on the MoS2 supported single Co atom catalyst: A DFT study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F20%3A10419514" target="_blank" >RIV/00216208:11310/20:10419514 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=DGE3StDEGu" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=DGE3StDEGu</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.apsusc.2020.147047" target="_blank" >10.1016/j.apsusc.2020.147047</a>

Result language
angličtina
Original language name
CO2 thermoreduction to methanol on the MoS2 supported single Co atom catalyst: A DFT study
Original language description
Single-atom catalysts have attracted wide attention due to the maximum usage of single atom and the great potential to achieve high activity and selectivity for CO2 reduction reaction (CO2RR). CO2RR on the MoS2 supported single cobalt atom (Co/MoS2) monolayer is performed by using the first-principles simulation, and it is found that cobalt atom prefers to dispersedly anchor on MoS2 support as single atom. According to the transition state calculation for the various possible reaction pathways together with the reaction rate constants calculation, the preferable CO2RR pathway is the reverse water gas conversion (RWGS) and CO hydrogenation pathway with the rate-limiting step of CO hydrogenation into formyl (HCO). The entire reaction pathway can be summarized as *CO2 -> *CO -> *CHO -> *CH2O -> *CH2OH and *CH3O -> CH3OH. The electronic structures analysis indicates that Co adatom induced gap states play an important role for CO2 activation and reduction. Therefore, the single cobalt atom supported on MoS2 monolayer is an efficient single atom catalyst for CO2 activation and conversion, and the current work may shed light on the development of single atom catalysts to CO2 reduction.
Czech name
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Czech description
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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

Project
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Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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