Decomposition process of copper(ii) formate tetrahydrate through molecular dynamics simulations

Mohan, N, Ahuir-Torres, JI ORCID: 0000-0002-3160-0223, Kotadia, HR ORCID: 0000-0002-3466-4337, Conti, F and Elger, G (2026) Decomposition process of copper(ii) formate tetrahydrate through molecular dynamics simulations. RSC Advances. ISSN 2046-2069

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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.

Item Type:	Article
Uncontrolled Keywords:	03 Chemical Sciences; 34 Chemical sciences
Subjects:	T Technology > TK Electrical engineering. Electronics. Nuclear engineering
Divisions:	Engineering and Built Environment
Publisher:	The Royal Society of Chemistry
Date of acceptance:	13 October 2026
Date of first compliant Open Access:	20 October 2026
Date Deposited:	20 Oct 2026 13:44
Last Modified:	20 Oct 2026 13:44
DOI or ID number:	10.1039/d6ra07869a
URI:	https://researchonline.ljmu.ac.uk/id/eprint/29715

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