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Two-Dimensional Carbonitride MXenes as an Efficient Electrocatalyst for Hydrogen Evolution

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F21%3A10247493" target="_blank" >RIV/61989100:27640/21:10247493 - isvavai.cz</a>

  • Alternative codes found

    RIV/61989100:27740/21:10247493

  • Result on the web

    <a href="https://pubs.acs.org/doi/10.1021/acs.jpcc.0c09513" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpcc.0c09513</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1021/acs.jpcc.0c09513" target="_blank" >10.1021/acs.jpcc.0c09513</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Two-Dimensional Carbonitride MXenes as an Efficient Electrocatalyst for Hydrogen Evolution

  • Original language description

    Owing to their excellent thermostability, superior electrical conductivity, and tunable surface chemistry, two-dimensional transition-metal carbides, nitrides, and carbonitrides (MXenes) are highly desirable as potential electrocatalysts for the hydrogen evolution reaction (HER). However, while nearly 30 MXenes have already been synthesized, less carbonitride MXenes were experimentally reported so far, yet their potential promising electrochemical properties are greatly expected. Here, we explored the thermodynamically favorable configurations of Mo-2(CN)T-x (T = F, OH, and O) with a mixture of functional groups under various electrochemical environments. It is revealed that the O*/OH*-terminated Mo-based carbonitride MXenes exhibit the most stable state under ambient conditions. By exploring the catalytic performance of HER for various Mo-2(CxN1-x)T-2 at different ratios of C and N atoms, we found that three optimal C/N ratios with 0.5 ML O* and 0.5 ML OH* showed good catalytic activity of HER, comparable to Pt metals. Further investigations of strain-tunable HER of the cofunctionalized Mo-2(CxN1-x)OOH suggest that the biaxial strain may effectively modify the Delta G(H*) of HER, which can be ascribed to the asymmetrical surface topology and charge polarization. These results provide not only a strategy to synthesize carbonitride MXenes with various surface functionalizations but also a feasible solution to design by chemical doping and strain engineering.

  • 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

    Journal of Physical Chemistry C

  • ISSN

    1932-7447

  • e-ISSN

  • Volume of the periodical

    125

  • Issue of the periodical within the volume

    8

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    12

  • Pages from-to

    4477-4488

  • UT code for WoS article

    000626769100017

  • EID of the result in the Scopus database

    2-s2.0-85101807895