A DFT study for adsorption of CO on Ni, Pd and Pt atoms doped (7, 0) boron nitride nanotube

Abstract

ABSTRACTBy using density functional theory calculations, we investigated the structural, electronic and magnetic properties of carbon monoxide (CO) adsorption on the pure, Ni, Pd and Pt doped atoms in zigzag single-walled (7, 0) boron nitride nanotubes (BNNTs). The results indicated that compared to the pure (7, 0) BNNTs, replacing B atom by Ni, Pd and Pt atoms can significantly increase the adsorption energy of CO gas on the BNNTs. The adsorption energies of CO gas on the pure (7, 0) Ni, Pd and Pt doped (7, 0) BNNTs are −0.2013, −1.746, −1.593 and −2.257 eV, respectively. Our results revealed that in comparison with the pure (7, 0) BNNTs, CO gas is chemisorbed on the transition metal doped (7, 0) BNNTs with the appreciable adsorption energy. In addition, it was found that by doping these atoms, band gap energy of the pure (7, 0) BNNTs is considerably decreased. These observations suggested that the Pt doped (7, 0) BNNTs can be introduced as a promising candidate in gas sensor devices for detecting CO gas.