K-MODEL: Kinetic Modelling and Electrochemical Mechanism of Dimethylamine Borane Oxidation

Here, we present K-MODEL (Kinetic Modelling framework for Electrochemical Mechanisms), a practical methodology that integrates electrochemical voltammetry, kinetic parameter extraction and simulation to unravel the electrochemical oxidation mechanism of dimethylamine borane (DMAB). DMAB is a key reducing agent used in hydrogen storage, pharmaceuticals, electroless plating and semiconductor fabrication, yet its reaction mechanism remains only partially understood. Determining kinetic and thermodynamic parameters is essential for understanding redox processes and optimizing electrochemical systems, but such data are often inconsistent or unavailable in literature. In this study, a combination of cyclic voltammetry (CV), chronoamperometry (CA) and hydrodynamic voltammetry (HDV), together with the self-developed open-source tool Envismetrics, was used to determine essential parameters including the diffusion coefficient ((Formula presented.)), standard rate constant ((Formula presented.)) and formal potential ((Formula presented.)). Simulations carried out using KISSA-1D software confirmed the experimental findings and identified a three-step continuous oxidation mechanism for DMAB. The formal potentials were determined as (Formula presented.) ((Formula presented.)), (Formula presented.) ((Formula presented.)) and (Formula presented.) ((Formula presented.)), with corresponding rate constants of (Formula presented.), (Formula presented.) and (Formula presented.). Diffusion coefficients for the intermediates were calculated as (Formula presented.) for (Formula presented.), (Formula presented.) for (Formula presented.), (Formula presented.) for (Formula presented.) and (Formula presented.) for (Formula presented.) —are consistent with the limited values available in the literature (typically ranging from 8.55 × 10⁻⁶ to 2.3 × 10⁻⁵ cm²/s), and reflect the dependence of D on molecular structure. These results validate the robustness of the K-MODEL methodology and provide a reliable framework for investigating complex electrochemical reaction mechanisms, broadly applicable to both scientific research and industrial processes.