Catalytic Effect on CO2 Electroreduction by Hydroxyl-Terminated Two-Dimensional MXenes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F19%3A10242876" target="_blank" >RIV/61989100:27740/19:10242876 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acsami.9b09941" target="_blank" >https://pubs.acs.org/doi/10.1021/acsami.9b09941</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acsami.9b09941" target="_blank" >10.1021/acsami.9b09941</a>
Alternative languages
Result language
angličtina
Original language name
Catalytic Effect on CO2 Electroreduction by Hydroxyl-Terminated Two-Dimensional MXenes
Original language description
Electrocatalysis represents a promising method to generate renewable fuels and chemical feedstock from the carbon dioxide reduction reaction (CO2RR). However, traditional electrocatalysts based on transition metals are not efficient enough because of the high overpotential and slow turnover. MXenes, a family of two-dimensional metal carbides and nitrides, have been predicted to be effective in catalyzing CO2RR, but a systematic investigation into their catalytic performance is lacking, especially on hydroxyl (-OH)-terminated MXenes relevant in aqueous reaction conditions. In this work, we utilized first-principles simulations to systematically screen and explore the properties of MXenes in catalyzing CO2RR to CH4 from both aspects of thermodynamics and kinetics. Sc2C(OH)(2) was found to be the most promising catalyst with the least negative limiting potential of -0.53 V vs RHE. This was achieved through an alternative reaction pathway, where the adsorbed species are stabilized by capturing H atoms from the MXene's OH termination group. New scaling relations, based on the shared H interaction between intermediates and MXenes, were established. Bader charge analyses reveal that catalysts with less electron migration in the *(H)COOH -> *CO elementary step exhibit better CO2RR performance. This study provides new insights regarding the effect of surface functionalization on the catalytic performance of MXenes to guide future materials design.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ACS applied materials & interfaces
ISSN
1944-8244
e-ISSN
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Volume of the periodical
11
Issue of the periodical within the volume
40
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
36571-36579
UT code for WoS article
000490357900030
EID of the result in the Scopus database
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