Decomposition process of copper(ii) formate tetrahydrate through molecular dynamics simulations
- 1aInstitute of Innovative Mobility (IIMo), Technische Hochschule Ingolstadt, Esplanade 10, Ingolstadt, 85049, Germany.
- 2bSchool of Engineering and Built Environment, Liverpool John Moores University, Liverpool, L3 3AF, UK.
- 3cDepartment of Chemical Sciences, University of Padova, Padova, 35131, Italy.
Abstract
The thermal decomposition of Cu(ii) formate tetrahydrate into metallic Cu is a multi-stage process critical to the development of particle-free conductive inks. This work correlates macroscopic thermal behavior with atomic-scale transformations by integrating physicochemical analyses with reactive molecular dynamics simulations. Differential scanning calorimetry reveals three distinct dehydration peaks at 52 °C, 80 °C and 102 °C followed by a final decomposition at 217 °C that reduces Cu formate into metallic Cu. Simulations use reactive force field (ReaxFF) to track step-wise dehydration and associated charge distribution dynamics. The simulations demonstrate that the loss of the first three hydration water molecules occurs from the outer lattice, leaving the Cu2+ coordination sphere intact. However, at 217 °C, the release of the final, strongly bound water molecule destabilizes the formate–copper interactions, acting as a stoichiometric structural trigger for the reduction process to Cu0. These findings offer frameworks to model decomposition kinetics in Cu complexes and optimize the corresponding inks for applications in flexible printed electronics.
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BibTeX
@article{mohan2026decomposition,
title = {{Decomposition process of copper(ii) formate tetrahydrate through molecular dynamics simulations}},
author = {Nihesh Mohan and Juan Ignacio Ahuir-Torres and Hiren Kotadia and Fosca Conti and Gordon Elger},
journal = {RSC advances},
year = {2026},
month = oct,
doi = {10.1039/d6ra07869a},
url = {https://europepmc.org/article/PMC/PMC13673690},
note = {CC BY},
}
RIS
TY - JOUR
TI - Decomposition process of copper(ii) formate tetrahydrate through molecular dynamics simulations
AU - Nihesh Mohan
AU - Juan Ignacio Ahuir-Torres
AU - Hiren Kotadia
AU - Fosca Conti
AU - Gordon Elger
PY - 2026
DA - 2026/10/16
JO - RSC advances
DO - 10.1039/d6ra07869a
UR - https://europepmc.org/article/PMC/PMC13673690
AB - The thermal decomposition of Cu(ii) formate tetrahydrate into metallic Cu is a multi-stage process critical to the development of particle-free conductive inks. This work correlates macroscopic thermal behavior with atomic-scale transformations by integrating physicochemical analyses with reactive molecular dynamics simulations. Differential scanning calorimetry reveals three distinct dehydration peaks at 52 °C, 80 °C and 102 °C followed by a final decomposition at 217 °C that reduces Cu formate into metallic Cu. Simulations use reactive force field (ReaxFF) to track step-wise dehydration and associated charge distribution dynamics. The simulations demonstrate that the loss of the first three hydration water molecules occurs from the outer lattice, leaving the Cu2+ coordination sphere intact. However, at 217 °C, the release of the final, strongly bound water molecule destabilizes the formate–copper interactions, acting as a stoichiometric structural trigger for the reduction process to Cu0. These findings offer frameworks to model decomposition kinetics in Cu complexes and optimize the corresponding inks for applications in flexible printed electronics.
SN - 2046-2069
ER -