Mechanism of Catalytic CO2 Hydrogenation to Methane and Methanol Using a Bimetallic Cu3Pd Cluster at a Zirconia Support

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Mechanism of Catalytic CO2 Hydrogenation to Methane and Methanol Using a Bimetallic Cu3Pd Cluster at a Zirconia Support

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Mechanism of Catalytic CO2 Hydrogenation to Methane and Methanol Using a Bimetallic Cu3Pd Cluster at a Zirconia Support

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

1932-7455

Svazek periodika

126

Číslo periodika v rámci svazku

43

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

18306-18312

Kód UT WoS článku

000877560200001

EID výsledku v databázi Scopus

2-s2.0-85141085645