Molecular Modeling of Biofuel Cells of BN Nanotube-FAD Structure

• Published in: Russian Journal of Physical Chemistry A 2022-04, Vol.96 (Suppl 1), p.S105-S112
• Main Authors: Mollaamin, Fatemeh, Kandemirli, Fatma, Mohammadian, Nayer T., Monajjemi, Majid
• Format: Article
• Language: English
• Subjects: Adenine; Biochemical fuel cells; Biodiesel fuels; Biofuels; Boron; Boron nitride; Charge transfer; Chemistry; Chemistry and Materials Science; Density functional theory; Electric potential; Electric properties; Electron transfer; Magnetic properties; Nanotubes; NMR; Nuclear fuels; Nuclear magnetic resonance; Physical Chemistry; Physical Chemistry of Nanoclusters and Nanomaterials; Quantum chemistry; Silicones; Substrates; Thermochemical properties; Voltage
• ISSN: 0036-0244; 1531-863X
• DOI: 10.1134/S0036024422140163

Boron nitride nanotube (BNNT) joint to Flavin adenine dinucleotide (FAD) makes a nano-biofuel cell due to the direct electron transfer principle which has been studied by density functional theory methods. Flavin adenine dinucleotide was immobilized on the boron nitride nanotube by linking a simulation water medium. In this work, it has been done the quantum chemical and computational methods to estimate the effect of boron nitride nanotube through electron charge transfer, electric properties including resistance, voltage, and current, conductivity, limiting conductivity, power and nuclear magnetic resonance parameters and thermochemical properties using a Nano-biofuel cell. The results of boron nitride nanotube can be used for generating electric power in lower resistances with the best agreement in linear correlation of voltage-current directly from sustainable fuel substrate such as Flavin adenine dinucleotide (FAD). In this investigation, the data explained that the feasibility of using boron nitride nanotube and Flavin adenine dinucleotide becomes the norm in electrochemical bio system applications.