Rational Design of Highly Stable and Active MXene-Based Bifunctional ORR/OER Double-Atom Catalysts

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F21%3A10249799" target="_blank" >RIV/61989100:27740/21:10249799 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27640/21:10249799

Výsledek na webu

<a href="https://onlinelibrary.wiley.com/doi/10.1002/adma.202102595" target="_blank" >https://onlinelibrary.wiley.com/doi/10.1002/adma.202102595</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/adma.202102595" target="_blank" >10.1002/adma.202102595</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Rational Design of Highly Stable and Active MXene-Based Bifunctional ORR/OER Double-Atom Catalysts

Popis výsledku v původním jazyce

Designing highly active and bifunctional oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) catalysts has attracted great interest toward metal-air batteries. Herein, an efficient solution to the search for MXene-based bifunctional catalysts is proposed by introducing non-noble metals such as Fe/Co/Ni at the surfaces. These results indicate that the ultrahigh activities in Ni1/Ni2- and Fe1/Ni2-modified MXene-based double-atom catalysts (DACs) for bifunctional ORR/OER are better than those of well-known unifunctional catalysts with low overpotentials, such as Pt(111) for the ORR and IrO2(110) for the OER. Strain can profoundly regulate the catalytic activities of MXene-based DACs, providing a novel pathway for tunable catalytic behavior in flexible MXenes. An electrochemical model, based on density functional theory and theoretical polarization curves, is proposed to reveal the underlying mechanisms, in agreement with experimental results. Electronic structure analyses indicate that the excellent catalytic activities in the MXene-based DACs are attributed to the electron-capturing capability and synergistic interactions between Fe/Co/Ni adsorbents and MXene substrate. These findings not only reveal promising candidates for MXene-based bifunctional ORR/OER catalysts but also provide new theoretical insights into rationally designing noble-metal-free bifunctional DACs.

Název v anglickém jazyce

Rational Design of Highly Stable and Active MXene-Based Bifunctional ORR/OER Double-Atom Catalysts

Popis výsledku anglicky

Designing highly active and bifunctional oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) catalysts has attracted great interest toward metal-air batteries. Herein, an efficient solution to the search for MXene-based bifunctional catalysts is proposed by introducing non-noble metals such as Fe/Co/Ni at the surfaces. These results indicate that the ultrahigh activities in Ni1/Ni2- and Fe1/Ni2-modified MXene-based double-atom catalysts (DACs) for bifunctional ORR/OER are better than those of well-known unifunctional catalysts with low overpotentials, such as Pt(111) for the ORR and IrO2(110) for the OER. Strain can profoundly regulate the catalytic activities of MXene-based DACs, providing a novel pathway for tunable catalytic behavior in flexible MXenes. An electrochemical model, based on density functional theory and theoretical polarization curves, is proposed to reveal the underlying mechanisms, in agreement with experimental results. Electronic structure analyses indicate that the excellent catalytic activities in the MXene-based DACs are attributed to the electron-capturing capability and synergistic interactions between Fe/Co/Ni adsorbents and MXene substrate. These findings not only reveal promising candidates for MXene-based bifunctional ORR/OER catalysts but also provide new theoretical insights into rationally designing noble-metal-free bifunctional DACs.

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

<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)

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Advanced Materials

ISSN

0935-9648

e-ISSN

1521-4095

Svazek periodika

33

Číslo periodika v rámci svazku

40

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

13

Strana od-do

nestrankovano

Kód UT WoS článku

000680534500001

EID výsledku v databázi Scopus

2-s2.0-85111681845