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