Design and Synthesis of Ir/Ru Pyrochlore Catalysts for the Oxygen Evolution Reaction Based on Their Bulk Thermodynamic Properties
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F19%3A00517197" target="_blank" >RIV/61388955:_____/19:00517197 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11104/0302487" target="_blank" >http://hdl.handle.net/11104/0302487</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acsami.9b13220" target="_blank" >10.1021/acsami.9b13220</a>
Alternative languages
Result language
angličtina
Original language name
Design and Synthesis of Ir/Ru Pyrochlore Catalysts for the Oxygen Evolution Reaction Based on Their Bulk Thermodynamic Properties
Original language description
Density functional theory (DFT) has proven to be an invaluable and effective tool for identifying highly active electrocatalysts for the oxygen evolution reaction (OER). Herein, we take a computational approach to first identify a series of rare-earth pyrochlore oxides based on Ir and Ru as potential OER catalysts. The DFT-based phase diagrams, Pourbaix diagrams (E vs pH), projected density of states, and band energy diagrams were used to identify prospective OER catalysts based on rare-earth Ir and Ru pyrochlores. The predicted materials were synthesized using the spray-freeze freeze-drying approach to afford nanoparticulate oxides conforming to the pyrochlore structural type A(2)B(2)O(7) where A = Nd, Gd, or Yb and B = Ir or Ru. In agreement with the computed Pourbaix diagrams, the materials were found to be moderately stable under OER conditions. All prepared materials show higher stability as compared to the benchmark IrO2 catalyst, and the OER mass activity of Yb2Ir2O7 and the ruthenate pyrochlores (Nd2Ru2O7, Gd2Ru2O7, and Yb2Ru2O7) were also found to exceed those of the benchmark IrO2 catalyst. We find that the OER activity of each pyrochlore series (i.e., iridate or ruthenate) generally improves as the size of the A-site cation decreases, indicating that maintaining control over the structure can be used to influence the electrocatalytic properties.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10405 - Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis)
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ACS Applied Materials and Interfaces
ISSN
1944-8244
e-ISSN
—
Volume of the periodical
11
Issue of the periodical within the volume
41
Country of publishing house
US - UNITED STATES
Number of pages
13
Pages from-to
37748-37760
UT code for WoS article
000491219700037
EID of the result in the Scopus database
2-s2.0-85073160623