Full-potential DFT study of CO dissociation on Fe–Cu cluster

Cu–Fe bimetallic nanoparticle is addressed with various improvements in the Fischer–Tropsch synthesis, i.e., a promoter to facilitate iron reduction and change the product selectivity to heavier hydrocarbons and alcohols. We used a full-potential method to study theoretical calculations of CO adsorp...

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Bibliographic Details
Published in:Theoretical chemistry accounts 2018-11, Vol.137 (11), p.1-9, Article 142
Main Authors: Farsad, Maryam, Elahifard, MohammadReza, Behjatmanesh-Ardakani, Reza
Format: Article
Language:English
Subjects:
Adsorption
Alcohols
Atomic/Molecular Structure and Spectra
Bimetals
Chemistry
Chemistry and Materials Science
Clusters
Cobalt
Copper
Fischer-Tropsch process
Inorganic Chemistry
Iron
Ligands
Mathematical analysis
Nanoparticles
Organic Chemistry
Physical Chemistry
Regular Article
Theoretical and Computational Chemistry
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Summary:Cu–Fe bimetallic nanoparticle is addressed with various improvements in the Fischer–Tropsch synthesis, i.e., a promoter to facilitate iron reduction and change the product selectivity to heavier hydrocarbons and alcohols. We used a full-potential method to study theoretical calculations of CO adsorption and dissociation on three types of 13-atom nanoclusters; plain Fe, Fe 11 Cu (shell) @ Fe (core) and Fe 12 (shell) @ Cu (core) clusters. Our results showed that the ligand effect plays a fundamental role in CO adsorption energy on the Fe 12 (shell) @ Cu (core) cluster; on the other hand, both ligand and ensemble effects contribute to the CO behavior over the Fe 11 Cu (shell) @ Fe (core) cluster. The Cu impurity at top layer exhibits a stronger positive effect than the inner layer where the CO adsorption energies of 1.56, 1.65 and 1.77 eV were calculated corresponding to the plain Fe, Fe 12 (shell) @ Cu (core) and Fe 11 Cu (shell) @ Fe (core) clusters, respectively. The CO dissociation was also calculated on the clusters that showed direct CO conversion which is thermodynamically possible on all clusters with − 0.09, − 0.03 and − 0.1 eV for plain Fe, Fe 12 (shell) @ Cu (core) and Fe 11 Cu (shell) @ Fe (core) clusters, respectively.
ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-018-2346-5