Lattice oxygen evolution in rutile Ru1−xNixO2 electrocatalysts

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F24%3A00587300" target="_blank" >RIV/61388955:_____/24:00587300 - isvavai.cz</a>

Výsledek na webu

<a href="https://hdl.handle.net/11104/0354544" target="_blank" >https://hdl.handle.net/11104/0354544</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.electacta.2024.144567" target="_blank" >10.1016/j.electacta.2024.144567</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Lattice oxygen evolution in rutile Ru1−xNixO2 electrocatalysts

Popis výsledku v původním jazyce

Efficient predictive tools for oxygen evolution reaction (OER) activity assessment are vital for rational design of anodes for green hydrogen production. Reaction mechanism prediction represents an important pre-requisite for such catalyst design. Even then, lattice oxygen evolution remains understudied and without reliable prediction methods. We propose a computational screening approach using density functional theory to evaluate the lattice oxygen evolution tendency in candidate surfaces. The method is based on a systematic assessment of the adsorption energies of oxygen evolution intermediates on model active sites with varying local structure. The power of the model is shown on model rutile (110) oriented surfaces of (a) RuO2, (b) Ru1−xNixO2 and (c) Ru1−xTixO2. The model predicts (a) no lattice exchange, (b) lattice exchange at elevated electrode potentials and (c) minor lattice exchange at elevated electrode potentials and high titanium content. While in the case of (a) and (b) the predictions provide sufficiently accurate agreement with experimental data, (c) experimentally deviates from the above prediction by expressing a high tendency to evolve lattice oxygen at high titanium content (x=0.20). This discrepancy can likely be attributed to the presence of structural defects in the prepared material, which are hard to accurately model with the applied methodology. © 2024 The Authors

Název v anglickém jazyce

Lattice oxygen evolution in rutile Ru1−xNixO2 electrocatalysts

Popis výsledku anglicky

Efficient predictive tools for oxygen evolution reaction (OER) activity assessment are vital for rational design of anodes for green hydrogen production. Reaction mechanism prediction represents an important pre-requisite for such catalyst design. Even then, lattice oxygen evolution remains understudied and without reliable prediction methods. We propose a computational screening approach using density functional theory to evaluate the lattice oxygen evolution tendency in candidate surfaces. The method is based on a systematic assessment of the adsorption energies of oxygen evolution intermediates on model active sites with varying local structure. The power of the model is shown on model rutile (110) oriented surfaces of (a) RuO2, (b) Ru1−xNixO2 and (c) Ru1−xTixO2. The model predicts (a) no lattice exchange, (b) lattice exchange at elevated electrode potentials and (c) minor lattice exchange at elevated electrode potentials and high titanium content. While in the case of (a) and (b) the predictions provide sufficiently accurate agreement with experimental data, (c) experimentally deviates from the above prediction by expressing a high tendency to evolve lattice oxygen at high titanium content (x=0.20). This discrepancy can likely be attributed to the presence of structural defects in the prepared material, which are hard to accurately model with the applied methodology. © 2024 The Authors

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10405 - Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis)

Projekt

<a href="/cs/project/GA21-03037S" target="_blank" >GA21-03037S: Kontrola selektivity anodických reakcí v procesech vylučování chlóru a výroby chlorečnanu</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Electrochimica acta

ISSN

0013-4686

e-ISSN

1873-3859

Svazek periodika

497

Číslo periodika v rámci svazku

SEP 2024

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

144567

Kód UT WoS článku

001367417800001

EID výsledku v databázi Scopus

2-s2.0-85196271428