First-principles study of CO and NO adsorption on transition metals doped (8,0) boron nitride nanotube

• DOI: 10.1016/j.apsusc.2012.03.048
• Publication Date: 2012-03-17T20:15:20Z
• Authors: You Xie; Yi-Ping Huo; Jian-Min Zhang
• Keywords: 01 natural sciences; 7. Clean energy; 0104 chemical sciences

Abstract To explore the novel application of boron nitride nanotube (BNNT), we have investigated the structural, magnetic and electronic properties of CO and NO molecules adsorption on transition metals (TM = V, Cr, Mn, Fe, Co or Ni) doped (8,0) BNNT using first-principle calculations. The combining processes of all gas adsorption on TM-doped BNNT are exothermic, accompanying with larger formation energies and charges transfer showing that both CO and NO molecules present strong chemical interaction with the TM-doped BNNT, and the adsorption of NO is more stable than that of CO. The presence of CO molecule almost does not change the magnetic properties of the TM-BNNT systems. But the adsorption of NO gas on different sites of different TM doped BNNT has different magnetic moment. The adsorption of CO and NO molecules on TM-doped BNNTs leads to different electronic structure properties of BNNTs. Therefore, the TM-doped BNNT can be used as CO and NO gas sensor manufacturing raw materials, and it may be a potential material for nanodevice applications.