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Single Atom-Modified Hybrid Transition Metal Carbides as Efficient Hydrogen Evolution Reaction Catalysts

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F21%3A10248085" target="_blank" >RIV/61989100:27640/21:10248085 - isvavai.cz</a>

  • Alternative codes found

    RIV/61989100:27740/21:10248085

  • Result on the web

    <a href="https://onlinelibrary.wiley.com/doi/10.1002/adfm.202104285" target="_blank" >https://onlinelibrary.wiley.com/doi/10.1002/adfm.202104285</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1002/adfm.202104285" target="_blank" >10.1002/adfm.202104285</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Single Atom-Modified Hybrid Transition Metal Carbides as Efficient Hydrogen Evolution Reaction Catalysts

  • Original language description

    2D transition metal carbides and nitrides (MXenes) are promising hydrogen evolution reaction (HER) catalysts owing to their metallic conductivity, abundant surface active sites, and high specific surface area. The introduction of a single transition metal atom (TM) at the surface is a good way to improve the HER performance of MXenes. However, the effect of TM on MXenes in previous theoretical studies focused on pure functional groups, and ignored the hybrid-functionalized ones, which are mostly observed in experiments. Herein, the HER performance of four O/F ratios stable hybrids MXenes, Ti2CTx (T = -O, -F), is explored. Ti2CO1.33F0.67 exhibits superior HER catalytic activity, comparable to that of platinum metals. Further combinatorial screening of approximate to 200 TMs based on Ti2CTx structures suggests that Rh, Ti, Ir, and Pt are optimal TM candidates that enhance the sensitivity to strain modulation and reduce the activation barrier for hydrogen generation. A descriptor psi is used to quantify HER performance and reveals the role of the electron filling of TM to the antibonding orbitals. These findings propose feasible candidates with high HER performance through single-atom modification for hybrid-functional MXenes, and a useful descriptor to screen for MXenes with desirable catalytic properties.

  • 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

    2021

  • 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

  • Volume of the periodical

    31

  • Issue of the periodical within the volume

    43

  • Country of publishing house

    DE - GERMANY

  • Number of pages

    11

  • Pages from-to

    2104285

  • UT code for WoS article

    000681278200001

  • EID of the result in the Scopus database

    2-s2.0-85111767130