Single Atom-Modified Hybrid Transition Metal Carbides as Efficient Hydrogen Evolution Reaction Catalysts

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F21%3A10248085" target="_blank" >RIV/61989100:27640/21:10248085 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27740/21:10248085

Výsledek na webu

<a href="https://onlinelibrary.wiley.com/doi/10.1002/adfm.202104285" target="_blank" >https://onlinelibrary.wiley.com/doi/10.1002/adfm.202104285</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/adfm.202104285" target="_blank" >10.1002/adfm.202104285</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Single Atom-Modified Hybrid Transition Metal Carbides as Efficient Hydrogen Evolution Reaction Catalysts

Popis výsledku v původním jazyce

2D transition metal carbides and nitrides (MXenes) are promising hydrogen evolution reaction (HER) catalysts owing to their metallic conductivity, abundant surface active sites, and high specific surface area. The introduction of a single transition metal atom (TM) at the surface is a good way to improve the HER performance of MXenes. However, the effect of TM on MXenes in previous theoretical studies focused on pure functional groups, and ignored the hybrid-functionalized ones, which are mostly observed in experiments. Herein, the HER performance of four O/F ratios stable hybrids MXenes, Ti2CTx (T = -O, -F), is explored. Ti2CO1.33F0.67 exhibits superior HER catalytic activity, comparable to that of platinum metals. Further combinatorial screening of approximate to 200 TMs based on Ti2CTx structures suggests that Rh, Ti, Ir, and Pt are optimal TM candidates that enhance the sensitivity to strain modulation and reduce the activation barrier for hydrogen generation. A descriptor psi is used to quantify HER performance and reveals the role of the electron filling of TM to the antibonding orbitals. These findings propose feasible candidates with high HER performance through single-atom modification for hybrid-functional MXenes, and a useful descriptor to screen for MXenes with desirable catalytic properties.

Název v anglickém jazyce

Single Atom-Modified Hybrid Transition Metal Carbides as Efficient Hydrogen Evolution Reaction Catalysts

Popis výsledku anglicky

2D transition metal carbides and nitrides (MXenes) are promising hydrogen evolution reaction (HER) catalysts owing to their metallic conductivity, abundant surface active sites, and high specific surface area. The introduction of a single transition metal atom (TM) at the surface is a good way to improve the HER performance of MXenes. However, the effect of TM on MXenes in previous theoretical studies focused on pure functional groups, and ignored the hybrid-functionalized ones, which are mostly observed in experiments. Herein, the HER performance of four O/F ratios stable hybrids MXenes, Ti2CTx (T = -O, -F), is explored. Ti2CO1.33F0.67 exhibits superior HER catalytic activity, comparable to that of platinum metals. Further combinatorial screening of approximate to 200 TMs based on Ti2CTx structures suggests that Rh, Ti, Ir, and Pt are optimal TM candidates that enhance the sensitivity to strain modulation and reduce the activation barrier for hydrogen generation. A descriptor psi is used to quantify HER performance and reveals the role of the electron filling of TM to the antibonding orbitals. These findings propose feasible candidates with high HER performance through single-atom modification for hybrid-functional MXenes, and a useful descriptor to screen for MXenes with desirable catalytic properties.

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 Functional Materials

ISSN

1616-301X

e-ISSN

—

Svazek periodika

31

Číslo periodika v rámci svazku

43

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

11

Strana od-do

2104285

Kód UT WoS článku

000681278200001

EID výsledku v databázi Scopus

2-s2.0-85111767130