Modeling of an electrochemical nanobiosensor in COMSOL Multiphysics to determine phenol in the presence of horseradish peroxidase enzyme.

Graphical abstract A nanochip biosensor was modeled in COMSOL Multiphysics and the proposed model was used to determine the phenol concentration in the presence of HRP. Experimental results from phenol measurement in the presence of HRP were in agreement with results of the proposed model. Highlights • A nanochip biosensor was modeled in COMSOL Multiphysics. • The proposed model was used to determine the phenol concentration in presence of HRP. • Cyclic voltammetric and chronoamperometric responses were predicated by the model. • Experimental results from phenol measurement in the presence of HRP were in agreement with the results of the model. • Diffusion layer of phenol enzymatic oxidation product was predicated by the model. Abstract Horseradish peroxidase enzyme selectively oxidizes phenol to o -quinone that can be reduced electrochemically to catechol and generating a current response which is directly proportional to phenol concentration. In order to investigate the o -quinone enzymatic production and its electrochemical behavior, a 2-D model was developed for a nanochip biosensor in COMSOL Multiphysics. The oxidation rate of phenol to o -quinone was predicted by the developed model based on Michaelis-Menten equation. The diffusion coefficient of o -quinone was obtained 2.17 × 10−6 cm2 s-1 based on experimental chronoamperograms. The cathodic and anodic peak potentials for o -quinone/catechol redox couple are obtained experimentally 255 and 310 mV, respectively. The obtained results from simulation were compared with the experimental results to verify the validity of the model. By comparing the cyclic voltammograms from the simulation and experimental results, the heterogeneous rate constant, k°, and the transfer coefficient, α, were calculated 0.02 cm s-1 and 0.5, respectively. Then, using simulation results, chronoamperograms were drawn for the nanochip biosensors with different heights. Also, o -quinone concentration gradients were determined at the electrode surface, which can be used to estimate the thickness of the diffusion layer. Finally, a calibration plot was obtained based on the simulation results of the proposed nanochip as phenol biosensor with the following equation I (nA) = 0.1497 C (μM)–0.3521 and a linear range of 20.0–150.0 μM. [ABSTRACT FROM AUTHOR]