Electric Field Effects on Amine Regeneration in Post-Combustion Carbon Capture—Part I: Static Electric Fields as a Reference Mechanistic Baseline

Although amine-based post-combustion carbon capture is among the most established routes for CO2 capture, it suffers from the high energy demand associated with amine regeneration. Recent research proposals suggest that microwave or frequency-tuned infrared heating may lead to more efficient amine regeneration processes. However, such approaches inherently introduce oscillating electromagnetic fields whose non-thermal effects on reaction pathways and energetics remain poorly understood. In this series paper, we employ high-accuracy quantum computational chemistry calculations to quantify the non-thermal effects of external electric fields on CO2 absorption and desorption in monoethanolamine (MEA) and triethanolamine (TEA) under both aqueous and non-aqueous conditions. In this first part, we focus on static electric fields in order to establish a mechanistic reference framework helpful for interpreting non-thermal effects arising from frequency-tuned infrared laser excitation, which are addressed in Part II of this series. Our results show that static electric fields stabilize CO2–amine reaction products, lowering absorption barriers, while consistently increasing both activation energies and reaction enthalpies associated with the amine regeneration process. This effect is particularly pronounced for MEA, where carbamate species become progressively more resistant to conversion to zwitterion as the field strength increases. These findings demonstrate that non-thermal static electric field effects counter the fundamental requirement for low-energy amine regeneration. By defining this intrinsic mechanistic limitation, the present study provides a useful baseline for assessing infrared laser-assisted carbon capture and underscores the importance of carefully selecting excitation frequencies to avoid adverse non-thermal stabilization effects.