Highly active and selective dual-atom modified MXene catalysts for carbon dioxide reduction to ethanol

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F25%3A10257567" target="_blank" >RIV/61989100:27740/25:10257567 - isvavai.cz</a>

Alternative codes found

RIV/00216208:11320/25:10502238

Result on the web

<a href="https://pubs.rsc.org/en/content/articlelanding/2025/ta/d4ta06969b" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2025/ta/d4ta06969b</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d4ta06969b" target="_blank" >10.1039/d4ta06969b</a>

Result language

angličtina

Original language name

Highly active and selective dual-atom modified MXene catalysts for carbon dioxide reduction to ethanol

Original language description

Developing electrocatalysts for converting CO2 into value-added multicarbon products is a fascinating energy strategy, but it still su ers from a high energy barrier, low selectivity and limited mechanism understanding.Herein, an e cient solution by constructing MXene-based non-noble metal dual-atom catalysts (DACs) is proposed. Experimental results indicate that the homonuclear Co–Co DAC with an asymmetric C–C coupling pathway of *CH3–CO can reduce CO2 to ethanol at an ultralow limiting potential (UL) of 0.22 V,much lower than that of the well-known Cu (111) surface (0.94 V). Such high activity is attributed to its relatively moderate d-band center, which enables d-electrons to appropriately ll the antibonding orbitals to properly adsorb the reaction intermediates. Upon introducing Fe atoms, the Co–Fe heteronuclear DAC exhibits better ethanol selectivity due to the synergistic interaction between dual-atoms via the electron delocalization mechanism (EDM), which favors the step of C–C coupling (−0.67 eV) over the competinghydrogenation reaction (−0.14 eV). Moreover, an easily computable descriptor j related to dual-atom electronegativity is proposed, which can predict the reaction UL for quick screening of MXene-based DACs with su cient precision (R2 = 0.93). These ndings provide not only novel excellent candidate catalysts for CO2 reduction with an elucidated reaction mechanism, but also e ective guidance for designing high-performance DACs for multicarbon products.

Czech name

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Czech description

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Type

J_imp - 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.)

Project

—

Continuities

—

Publication year

2025

Confidentiality

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

Name of the periodical

Journal of Materials Chemistry A

ISSN

2050-7488

e-ISSN

2050-7496

Volume of the periodical

13

Issue of the periodical within the volume

16

Country of publishing house

GB - UNITED KINGDOM

Number of pages

14

Pages from-to

11703-11716

UT code for WoS article

001450961800001

EID of the result in the Scopus database

2-s2.0-105003039662