Adsorption phenomena of gas molecules upon Ga-doped BN nanotubes: A DFT study

作者：Baei Mohammad T; Kanani Yasser; Rezaei Vahid Joveini; Soltani Alireza^*

来源：Applied Surface Science, 2014, 295: 18-25.

DOI：10.1016/j.apsusc.2013.12.136

• BN nanotubes
• Ab initio calculations
• Interaction energies
• Electronic properties

The sensitivity of Ga-doped BN nanotubes to prevalent gas molecules (H2S, HS-, H2O2, and H2CO) has been studied using B3LYP density functional theory (DFT) method. The chemisorption of H2S, HS-, H2O2, and H2CO molecules on (8, 0) BN nanotubes are estimated to be -1.61, -4.05, -1.27, and -1.28 eV, respectively. The obtained results of binding energies imply that the Ga-doped (8, 0) BN nanotubes can be a promising candidate for modification of sensor materials for the detection of H2S, HS-, and H2CO molecules compared with the Ga-doped (5, 5) BN nanotubes. Also, these results represent that the Ga-doped (8, 0) BN nanotubes have high recovery time and high sensitivity to the presence of H2S, HS-, and H2CO molecules.

• 出版日期2014-3-15