Structural, electronic and energetic properties of FeCl3 and CrO3 interacting with (10,0) BN nanotube were obtained using ab initio calculation based on the density functional theory. It was found that the FeCl3 and CrO3 molecules behave as an electron acceptor in the presence of the BNNT in all the configurations studied. In a more stable configuration, the binding energy is much stronger, suggesting that the interaction is through a chemisorption regime. (C) 2015 Elsevier B.V. All rights reserved.