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Potential of Doped Nanocones as Catalysts for N2O + CO Reaction: Theoretical Investigation

  • Xiaolong Shi
  • Mohsen Sarafbidabad
  • Aygul Z. Ibatova
  • Razieh Razavi
  • Meysam Najafi
Original Paper
First Online:
  • 28 Downloads

Abstract

The reduction mechanisms of N2O on surfaces of P-doped carbon nanocone (CNC) and Si-doped boron nitride nanocone (BNNC) were investigated by using of density functional theory. The adsorption energies of P and Si on surfaces of CNC and BNNC were − 293.1 and − 325.7 kcal/mol, respectively. The decomposition of CNC-P–N2O and BNNC-Si–N2O and reduction of CNC-P–O* and BNNC-Si–O* by using of the CO molecule were investigated. Results show that BNNC-Si–O* has lower activation energy and higher ∆Gad than CNC-P–O*. Results show that activation energy for BNNC-Si–O* + N2O → BNNC-Si–O2 + N2 and CNC-P–O* + N2O → CNC-P–O2 + N2 reactions were 32.56 and 36.78 kcal/mol, respectively. The results show that P-doped CNC and Si-doped BNNC can be potential catalysts to reduction of N2O.

Keywords

Atom doping Catalyst Nanocone Adsorption N2O reduction 
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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Institute of Computing Science and TechnologyGuangzhou UniversityGuangzhouChina
  2. 2.Department of Biomedical Engineering, Faculty of EngineeringUniversity of IsfahanIsfahanIran
  3. 3.Tyumen Industrial UniversityTyumenRussia
  4. 4.Department of Chemistry, Faculty of ScienceUniversity of JiroftJiroftIran
  5. 5.Medical Biology Research CenterKermanshah University of Medical SciencesKermanshahIran

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