Computational studies of boron- and nitrogen-doped single-walled carbon nanotubes as potential sensor materials of hydrogen halide molecules HX (X = F, Cl, Br)

Potential applicability of undoped, B‐, and N‐doped carbon nanotubes (CNTs) for elaboration of the working materials of gas sensors of hydrogen halide molecules HX (X = F, Cl, Br) is analyzed in computational studies of molecular adsorption on the CNTs surfaces. Density Functional Theory (DFT)‐based geometry‐optimized calculations of the electronic structure of undoped, B‐, and N‐doped CNTs of (3,3) and (5,5) chiralities with adsorbed HX (X = F, Cl, Br) molecules are performed within molecular cluster approach. Relaxed geometries, binding energies between the adsorbates and the nanotubes, charge states of the adsorbates and the electronic wave function contours are calculated and analyzed in the context of gas sensing applications. Obtained results are supplemented by calculations of adsorption of hydrogen halides on B(N)‐doped graphene sheets which are considered as model approximation for large‐diameter CNTs. It is found that the B‐doped CNTs are perspective for elaboration of sensing materials for detection of HCl and HBr molecules. The undoped and the N‐doped CNTs are predicted to be less suitable materials for detection of hydrogen halide gases HX (X = F, Cl, Br). © 2015 Wiley Periodicals, Inc. Widely present as regent or bioproducts in industrial processes, hydrogen halide gases HX (X = F, Cl, Br) are very toxic. Undoped and B‐ and N‐doped carbon nanotubes (CNTs) are tested as working materials of gas sensors of hydrogen halides. Density functional theory calculations suggest that B‐doped CNTs are promising materials for sensing HCl and HBr gases. Undoped and N‐doped CNTs are found to be less promising materials for sensing of hydrogen halides.