CO2 activation on small Cu-Ni and Cu-Pd bimetallic clusters
The use of CO2 to produce methanol is a reaction of growing interest, where bimetallic Cu-M catalysts become relevant as an alternative to the known Cu/Zn/Al2O3 catalyst. However, there is a lack in the understanding of bimetallic systems at atomic label and its capability towards CO2 activation, a...
- Autores:
- Tipo de recurso:
- Fecha de publicación:
- 2019
- Institución:
- Universidad de Medellín
- Repositorio:
- Repositorio UDEM
- Idioma:
- eng
- OAI Identifier:
- oai:repository.udem.edu.co:11407/5783
- Acceso en línea:
- http://hdl.handle.net/11407/5783
- Palabra clave:
- Bimetallic
Catalysis
Cluster
CO2
Hydrogenation
Activation energy
Binding energy
Carbon dioxide
Catalysis
Catalysts
Dissociation
Hydrogenation
Thermodynamics
Activation barriers
Adsorption energies
Bimetallic
Bimetallic clusters
Bimetallic systems
Catalytic potential
Charge migration
Cluster
Binary alloys
- Rights
- License
- http://purl.org/coar/access_right/c_16ec
| Summary: | The use of CO2 to produce methanol is a reaction of growing interest, where bimetallic Cu-M catalysts become relevant as an alternative to the known Cu/Zn/Al2O3 catalyst. However, there is a lack in the understanding of bimetallic systems at atomic label and its capability towards CO2 activation, a key step in CO2 valorization. In this work, Cu-Pd and Cu-Ni small clusters are studied using DFT. Among the evaluated bimetallic systems, the binding of CO2 on Cu3Pd has the highest thermodynamics stability (28.82 kcal/mol) and the lowest energy barrier (40.91 kcal/mol). The activation energy for the dissociation of CO2 (CO2 |
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