Modeling Alkylcopper Decomposition Pathway: Deciphering Pre‐Nucleation Processes for Metallic Cu Nanoparticles Synthesis
- 1Laboratoire De Chimie Théorique (LCT) Sorbonne Université CNRS Paris France
Abstract
This study investigates the thermal decomposition mechanism of ethylcopper through density functional theory (DFT) calculations, focusing on the pathways leading to the formation of ethane. We emphasize the importance of aggregation and Cu—Cu bond formation and evaluate the autocatalytic effect of Cu(0) atoms in these mechanisms. The retained reactions pathways go through a ẞ‐H elimination step exhibiting a relatively low activation barrier but resulting in metastable hydrido‐copper complexes. It is followed by the reduction step itself which is found to be the rate determining step. Formation of trimers from the start or in the course of the reaction is found to play a major role in the thermal decomposition process of ethylcopper. Together, these insights are confronted to experimental data from the literature and provide a comprehensive understanding of the thermodynamic and kinetic aspect of these pre‐nucleation processes.
Related
- Probing the dimensionality of confinement in soft nanoreactors through plasmonic nanoparticles nucleation
- Role of Graphene Oxide in the Nucleation and Growth of Gold Nanoparticles Revealed by Operando Time‐Resolved Studies
- Deciphering Aggregation-Induced Tunable Circular Dichroism of AuBP@Ag and AuBP@Au Chiral Core–Shell Plasmonic Nanoparticles
- Active control of crystal nucleation and growth using operando X-ray imaging
- How Metal-to-Linker Ratio and Concentration Govern the Nucleation Mechanism of MOF-5-inspired Crystals: Insights from Multiscale Modeling
BibTeX
@article{descoubes2026modeling,
title = {{Modeling Alkylcopper Decomposition Pathway: Deciphering Pre‐Nucleation Processes for Metallic Cu Nanoparticles Synthesis}},
author = {Marina Descoubes and Hélène Gérard},
journal = {Chemistry (Weinheim an Der Bergstrasse, Germany)},
year = {2026},
month = jul,
doi = {10.1002/chem.71366},
url = {https://doi.org/10.1002/chem.71366},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Modeling Alkylcopper Decomposition Pathway: Deciphering Pre‐Nucleation Processes for Metallic Cu Nanoparticles Synthesis
AU - Marina Descoubes
AU - Hélène Gérard
PY - 2026
DA - 2026/07/12
JO - Chemistry (Weinheim an Der Bergstrasse, Germany)
DO - 10.1002/chem.71366
UR - https://doi.org/10.1002/chem.71366
AB - This study investigates the thermal decomposition mechanism of ethylcopper through density functional theory (DFT) calculations, focusing on the pathways leading to the formation of ethane. We emphasize the importance of aggregation and Cu—Cu bond formation and evaluate the autocatalytic effect of Cu(0) atoms in these mechanisms. The retained reactions pathways go through a ẞ‐H elimination step exhibiting a relatively low activation barrier but resulting in metastable hydrido‐copper complexes. It is followed by the reduction step itself which is found to be the rate determining step. Formation of trimers from the start or in the course of the reaction is found to play a major role in the thermal decomposition process of ethylcopper. Together, these insights are confronted to experimental data from the literature and provide a comprehensive understanding of the thermodynamic and kinetic aspect of these pre‐nucleation processes.
SN - 0947-6539
SN - 1521-3765
ER -