Mechanism of Catalytic CO2 Hydrogenation to Methane and Methanol Using a Bimetallic Cu3Pd Cluster at a Zirconia Support
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F22%3A00563642" target="_blank" >RIV/61388955:_____/22:00563642 - isvavai.cz</a>
Result on the web
<a href="https://hdl.handle.net/11104/0335543" target="_blank" >https://hdl.handle.net/11104/0335543</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.2c04921" target="_blank" >10.1021/acs.jpcc.2c04921</a>
Alternative languages
Result language
angličtina
Original language name
Mechanism of Catalytic CO2 Hydrogenation to Methane and Methanol Using a Bimetallic Cu3Pd Cluster at a Zirconia Support
Original language description
For very small nanocluster-based catalysts, the exploration of the influence of the particle size, composition, and support offers precisely variable parameters in a wide material search space to control catalysts’ performance. We present the mechanism of the CO2 methanation reaction on the oxidized bimetallic Cu3Pd tetramer (Cu3PdO2) supported on a zirconia model support represented by Zr12O24 based on the energy profile obtained from density functional theory calculations on the reaction of CO2 and H2. In order to determine the role of the Pd atom, the performance of Cu3PdO2 with monometallic Cu4O2 at the same support has been compared. Parallel to methane formation, the alternative path of methanol formation at this catalyst has also been investigated. The results show that the exchange of a single atom in Cu4 with a single Pd atom improves catalyst/s performance via lowering the barriers associated with hydrogen dissociation steps that occur on the Pd atom. The above-mentioned results suggest that the doping strategy at the level of single atoms can offer a precise control knob for designing new catalysts with desired performance.
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
10403 - Physical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
1932-7455
Volume of the periodical
126
Issue of the periodical within the volume
43
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
18306-18312
UT code for WoS article
000877560200001
EID of the result in the Scopus database
2-s2.0-85141085645