Highly Stable Single-Atom Modified MXenes as Cathode-Active Bifunctional Catalysts in Li-CO2 Battery
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F22%3A10250745" target="_blank" >RIV/61989100:27740/22:10250745 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27640/22:10250745
Result on the web
<a href="https://onlinelibrary.wiley.com/doi/full/10.1002/adfm.202210218" target="_blank" >https://onlinelibrary.wiley.com/doi/full/10.1002/adfm.202210218</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/adfm.202210218" target="_blank" >10.1002/adfm.202210218</a>
Alternative languages
Result language
angličtina
Original language name
Highly Stable Single-Atom Modified MXenes as Cathode-Active Bifunctional Catalysts in Li-CO2 Battery
Original language description
The exploration of cathode catalysts with low overpotentials for the carbon dioxide reduction reaction (CRR) and carbon dioxide evolution reaction (CER) is essential for Li-CO2 batteries. MXenes have been suggested as potential candidates owing to their high electrical conductivity and effective CO2 activation performance. Herein, the stability and bifunctional CRR/CER catalytic activities of bare MXene (M2C), oxygen-functionalized MXene (M2CO2), and single-atom (SA) modified M2CO2 are systemically investigated. Among bare MXenes, Mo2C exhibits the best catalytic activity, comparable to that of carbon nanotubes, whereas oxygen-functionalized MXene has poor activity. Notably, introducing an SA on the surface of oxygen-functionalized MXene decreases the overpotential by 12.2%-68.1%, which can even outperform graphene catalysts, suggesting their potential as bifunctional cathode catalysts in Li-CO2 batteries. This high activity is appropriate reactivity in origin, as highlighted by the volcano-type relationship between the Gibbs free energy and the overpotential for key steps. The descriptor xi, which is related to adsorption behavior, is effective in determining bifunctional catalytic activity, which depends on the ability of SA electrons to fill antibonding orbitals and SA-oxygen/carbon bonding. This work not only identifies promising MXene-based bifunctional CRR/CER catalysts but also provides a rational design rule for SA modified catalysts.
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
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/EF16_013%2F0001791" target="_blank" >EF16_013/0001791: IT4Innovations national supercomputing center - path to exascale</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Advanced Functional Materials
ISSN
1616-301X
e-ISSN
1616-3028
Volume of the periodical
32
Issue of the periodical within the volume
48
Country of publishing house
DE - GERMANY
Number of pages
13
Pages from-to
nestrankovano
UT code for WoS article
000862093700001
EID of the result in the Scopus database
2-s2.0-85139079134