A density functional theory study on the adsorption and decomposition of methanol on B12N12 fullerene-like nanocage

作者：Esrafili Mehdi D^*; Nurazar Roghaye

来源：Superlattices and Microstructures, 2014, 67: 54-60.

DOI：10.1016/j.spmi.2013.12.020

• B12N12 nanocage
• Adsorption
• DFT
• Methanol
• Sensor

The adsorption and dissociative reaction of methanol on B12N12 fullerene-like nanocage is investigated by using density functional calculations. Equilibrium geometries, adsorption energies, and electronic properties of CH3OH adsorption on the surface of the B12N12 were identified. The calculated adsorption energies range from -1.3 to -34.9 kcal/mol. It is found that the electrical conductivity of the nanocage can be modified upon the adsorption of CH3OH. The mechanism of methanol decomposition via C-O and O-H bond scissions is also studied. The results indicate that O-H bond scission is the most favorable pathway on the B12N12 surface.

• 出版日期2014-3