Pablo Ordejón (ICN2) — Developing safe and green organic compounds to prevent corrosion

♻💡 A new RES Success Story about green organic compounds to prevent corrosion 💡 ♻ 

📋 “Developing safe and green organic compounds to prevent corrosion” led by Pablo Ordejón from Institut Català de Nanociència i Nanotecnologia (ICN2)

One of the most effective and cost-efficient solutions to mitigate the corrosion of materials is to coat their surfaces with corrosion inhibitors chemicals. Organic compounds are green, attractive candidates to do so, but since the physics behind this process are still to be understood, it is challenging to spot the best candidates.

The research team, formed by the groups of Pablo Ordejón and Ivan Cole from RMIT University, investigated the interaction between copper surfaces and 2-Mercaptobenzoimidazole, a common corrosion inhibitor to search the physics behind corrosion inhibition at a fundamental level. 

🖥 Thanks to RES supercomputer #Lusitania, the team demonstrated that the inhibitor physically blocked the metallic surface, displacing the water molecules from the interface and inferred electronic properties when applying a voltage. The simulations were mainly performed by Ernane de Freitas Martins.

The simulations used algorithms within the SIESTA code in a joint development between the groups and MaX Centre for Materials at the exascale. It used Density Functional Theory to simulate materials at the atomic level from first principles, laying the foundation to improve the approach to understanding the physics behind corrosion inhibition.

🔎 These findings are a first step to understand the physics behind corrosion inhibition, which may enable to spot specific organic candidates with optimal performance.

📸 A representation of the simulated structure can be found in the image.