H2O2 decomposition mechanism and its oxidative desulfurization activity on hexagonal boron nitride monolayer: A density functional theory study

J Mol Graph Model. 2018 Sep:84:166-173. doi: 10.1016/j.jmgm.2018.07.002. Epub 2018 Jul 5.

Abstract

Hydrogen peroxide (H2O2) decomposition mechanism and its oxidative desulfurization activity on hexagonal boron nitride monolayer (h-BN) have been explored by density functional theory (DFT) at M06-2X/6-311 + G (d,p) level. A cluster model which contains seven rings has been constructed to simulate the h-BN surface. It is found that 7 possible species will be generated after the decomposition of H2O2. Among them, 2H*+O2* and 2H*+2O* are relatively unstable while other species, such as HOO*+H*, HO*+HO*, H*+HO + O*, H2O*+O* are relatively stable and may exist in the current system. In addition, 4 decomposition pathways have been explored. Results show that the H2O2* will first undergo an O-H bond break (HOO*+H*), then the HO-O bond decomposes into H*+HO*+O* (Pathway (b)). By considering the concentration and activation energy together, the H2O*+O* is proposed to be the most possible active species for oxidative desulfurization due to the relative higher concentration and lower activation energy.

Keywords: Decomposition mechanism; Density functional theory; Hexagonal boron nitride; Hydrogen peroxide; Oxidative activity.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adsorption
  • Boron Compounds / chemistry*
  • Density Functional Theory
  • Hydrogen Peroxide / chemistry*
  • Molecular Conformation
  • Molecular Structure
  • Oxidation-Reduction*
  • Structure-Activity Relationship

Substances

  • Boron Compounds
  • boron nitride
  • Hydrogen Peroxide