Lattice oxygen evolution in rutile Ru1−xNixO2 electrocatalysts
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Lattice oxygen evolution in rutile Ru1−xNixO2 electrocatalysts
Original language description
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
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10405 - Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis)
Result continuities
Project
<a href="/en/project/GA21-03037S" target="_blank" >GA21-03037S: Selectivity control of anodic reactions applicable in chlor-alkaline and chlorate processes</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Electrochimica acta
ISSN
0013-4686
e-ISSN
1873-3859
Volume of the periodical
497
Issue of the periodical within the volume
SEP 2024
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
144567
UT code for WoS article
001367417800001
EID of the result in the Scopus database
2-s2.0-85196271428