Improving the Catalytic Performance of the Hydrogen Evolution Reaction of alpha-MoB2 via Rational Doping by Transition Metal Elements

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F23%3A00131305" target="_blank" >RIV/00216224:14310/23:00131305 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1002/cphc.202200824" target="_blank" >https://doi.org/10.1002/cphc.202200824</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/cphc.202200824" target="_blank" >10.1002/cphc.202200824</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Improving the Catalytic Performance of the Hydrogen Evolution Reaction of alpha-MoB2 via Rational Doping by Transition Metal Elements

Popis výsledku v původním jazyce

Abundant transition metal borides are emerging as promising electrochemical hydrogen evolution reaction (HER) catalysts which have a potential to substitute noble metals. Those containing graphene-like (flat) boron layers, such as alpha-MoB2, are particularly promising and their performance can be further enhanced via doping by the second metal. In order to understand intrinsic effect of doping and rationalize selection of dopants, we employ density functional theory (DFT) calculations to study substitutional doping of alpha-MoB2 by transition metals as a route towards systematic improvement of intrinsic catalytic activity towards HER. We calculated thermodynamic stability of various transition metal elements to select metals which form a stable ternary phase with alpha-MoB2. We inspected surface stability of dopants and assessed catalytic activity of doped surface through hydrogen binding free energy at various hydrogen coverages. We calculated the reaction barriers and pathways for the Tafel step of HER for the most promising dopants. The results highlight iron as the best dopant, simultaneously lowering the reaction barrier of the Tafel step while having suitable thermodynamic stability within MoB2 lattice.

Název v anglickém jazyce

Improving the Catalytic Performance of the Hydrogen Evolution Reaction of alpha-MoB2 via Rational Doping by Transition Metal Elements

Popis výsledku anglicky

Abundant transition metal borides are emerging as promising electrochemical hydrogen evolution reaction (HER) catalysts which have a potential to substitute noble metals. Those containing graphene-like (flat) boron layers, such as alpha-MoB2, are particularly promising and their performance can be further enhanced via doping by the second metal. In order to understand intrinsic effect of doping and rationalize selection of dopants, we employ density functional theory (DFT) calculations to study substitutional doping of alpha-MoB2 by transition metals as a route towards systematic improvement of intrinsic catalytic activity towards HER. We calculated thermodynamic stability of various transition metal elements to select metals which form a stable ternary phase with alpha-MoB2. We inspected surface stability of dopants and assessed catalytic activity of doped surface through hydrogen binding free energy at various hydrogen coverages. We calculated the reaction barriers and pathways for the Tafel step of HER for the most promising dopants. The results highlight iron as the best dopant, simultaneously lowering the reaction barrier of the Tafel step while having suitable thermodynamic stability within MoB2 lattice.

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

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

ChemPhysChem

ISSN

1439-4235

e-ISSN

1439-7641

Svazek periodika

24

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

8

Strana od-do

1-8

Kód UT WoS článku

000914224000001

EID výsledku v databázi Scopus

2-s2.0-85146312670