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

Identifikátory výsledku

  • Kód výsledku v 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>

  • Nalezeny alternativní kódy

    RIV/61989100:27740/21:10247493

  • Výsledek na webu

    <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>

Alternativní jazyky

  • Jazyk výsledku

    angličtina

  • Název v původním jazyce

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

  • Popis výsledku v původním jazyce

    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.

  • Název v anglickém jazyce

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

  • Popis výsledku anglicky

    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.

Klasifikace

  • Druh

    J<sub>imp</sub> - Článek v periodiku v databázi Web of Science

  • CEP obor

  • OECD FORD obor

    10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Návaznosti výsledku

  • Projekt

    <a href="/cs/project/EF16_013%2F0001791" target="_blank" >EF16_013/0001791: IT4Innovations národní superpočítačové centrum - cesta k exascale</a><br>

  • Návaznosti

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Ostatní

  • Rok uplatnění

    2021

  • Kód důvěrnosti údajů

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Údaje specifické pro druh výsledku

  • Název periodika

    Journal of Physical Chemistry C

  • ISSN

    1932-7447

  • e-ISSN

  • Svazek periodika

    125

  • Číslo periodika v rámci svazku

    8

  • Stát vydavatele periodika

    US - Spojené státy americké

  • Počet stran výsledku

    12

  • Strana od-do

    4477-4488

  • Kód UT WoS článku

    000626769100017

  • EID výsledku v databázi Scopus

    2-s2.0-85101807895