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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00216208:11320/25:10502238

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

—

Návaznosti

—

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Journal of Materials Chemistry A

ISSN

2050-7488

e-ISSN

2050-7496

Svazek periodika

13

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

14

Strana od-do

11703-11716

Kód UT WoS článku

001450961800001

EID výsledku v databázi Scopus

2-s2.0-105003039662