Mechanism of Oxidation of Methanol on B11N11 Nanocage in a Direct Methanol Fuel Cell

In recent years, direct methanol fuel cells for environmental reasons and relatively high energy efficiency is one of the most important sources of future energy [1]. Density Functional Theory (DFT) studies show that boron nitride nanocages can serve as an electrocatalyst [2, 3]. In this study, the mechanism of oxidation of methanol on B11N11 nanocage is investigated.In the present study, DFT calculations have been performed using Materials Studio software and Dmol3 module and the dispersion value is added to the calculated energy from the DFT method (EDFT-D). The full geometry optimization of methanol and intermediate species resulting from methanol oxidation has beenperformed at M06/6-31GP**Plevel of theory. The transition state calculations and the reactions kinetics of allmethanol oxidation steps have been performed at the same level of theory.Using B11N11 cage as anode electrode can play important role in methanol alcohol oxidation. . In Table 1,we have presented the calculated values of thermodynamic and kinetics properties of oxidation of methanolin the gas phase. The thermodynamic and kinetics results confirm that methanol oxidation via the CHR3ROH →CHR3RO → CHR2RO → CHO → CO pathway. The low adsorption energy of carbon monoxide from methanoloxidation can prevent electrode surface poisoning.Table 1 Reaction Energy (ΔH, in eV), Activation Energy Barrier (Ea, in eV), imaginary frequencies (v,cm-1) Pre-Exponential Factor (A, in s‒1), and Rate Constant (k, in s‒1) at 298.507 K on the B11N11 nanocage surface

Keywords:

Methanol , B11N11 , nanocage , electrocatalyst , oxidation