4.5 Article

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

期刊

SUPERLATTICES AND MICROSTRUCTURES
卷 67, 期 -, 页码 54-60

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ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
DOI: 10.1016/j.spmi.2013.12.020

关键词

B12N12 nanocage; Adsorption; DFT; Methanol; Sensor

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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. (C) 2013 Elsevier Ltd. All rights reserved.

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