Adsorption of formamide over pristine and Al-doped boron nitride nanosheets: A dispersion-corrected DFT study

J Mol Graph Model. 2018 Jun:82:101-107. doi: 10.1016/j.jmgm.2018.04.004. Epub 2018 Apr 7.

Abstract

Using the dispersion-corrected DFT calculations, different adsorption modes of formamide molecule are studied over the pristine and Al-doped boron nitride nanosheets (BNNS). It is found that the interaction between the Al atom and its neighboring N atoms in the Al-doped BNNS is very strong, which would hinder the dispersion and clustering of the Al atoms over the BNNS surface. Unlike the pristine nanosheet, the electronic properties of Al-doped BNNS are very sensitive to the formamide adsorption. The adsorption energies of formamide over the Al-doped sheet are in the range of -0.93 to -1.85 eV, which indicates the quite strong interaction of this molecule with the surface. Moreover, the dehydrogenation of formamide over the Al-doped BNNS is examined. According to our results, the N-H bond scission of formamide is more energetically favorable than the C-H one.

Keywords: Adsorption; Boron nitride; DFT; Graphene; Mechanism; Nanosheet.

MeSH terms

  • Adsorption
  • Boron Compounds / chemistry*
  • Density Functional Theory
  • Formamides / chemistry*
  • Hydrogen Bonding
  • Models, Molecular
  • Molecular Structure
  • Nanostructures / chemistry*

Substances

  • Boron Compounds
  • Formamides
  • boron nitride
  • formamide