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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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • 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