Understanding the active sites of boron nitride for CWPO: An experimental and computational approach

A. Quintanilla, G. Vega, J. Carbajo, J. A. Casas, Y. Lei, K. Fujisawa, H. Liu, R. Cruz-Silva, M. Terrones, P. Miranzo, M. I. Osendi, M. Belmonte, J. Fernández Sanz

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Hexagonal boron nitride (h-BN) has been explored as a catalyst for degrading persistent organic pollutants in wastewater by Catalytic Wet Peroxide Oxidation (CWPO). Herein, the superior activity of the h-BN on the phenol degradation (model pollutant) compared to other metal-free catalysts, such as carbon-based ones, and the lower selectivity to CO encourage the potential application of h-BN catalysts in CWPO processes. Through a combined density functional theory calculations, experimental reactions and catalyst characterization approach, a comprehensive study on the reaction mechanism has been conducted. According to this, only defected B atoms in the h-BN layer, protonated as B-(OH2)+, decompose the hydrogen peroxide into highly reactive hydroxyl radicals. The radical species diffuse towards inner h-BN regions and react with the phenol adsorbed by π-π interaction on the h-BN surface. Oxidation by-products cause carbonaceous deposits and progressive deactivation of the h-BN catalyst that can be directly regenerated by burning off in air.

Original languageEnglish (US)
Article number126846
JournalChemical Engineering Journal
StatePublished - Feb 15 2021

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Environmental Chemistry
  • General Chemical Engineering
  • Industrial and Manufacturing Engineering


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