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Structural Chemistry

, Volume 30, Issue 5, pp 1647–1657 | Cite as

A comparative DFT study about surface reactivity and catalytic activity of Pd- and Ni-doped BN nanosheets: NO reduction by CO molecule

  • Mehdi D. EsrafiliEmail author
  • Safa Heydari
  • Leila Dinparast
Original Research
  • 63 Downloads

Abstract

Today, the emission of poisonous gases in the atmosphere has caused many serious health and environmental problems. So, the finding of efficient methods for reducing or removing these toxic gases from the atmosphere is of great interest. The main goal of this study is to compare catalytic activity of Pd- and Ni-doped boron nitrite nanosheets (Pd-/Ni-BNNS) for the reduction of nitric oxide (NO) by CO molecule. To this aim, density functional theory (DFT) calculations are performed to calculate adsorption energies, geometric parameters, charge-transfer values, and reaction barriers. The results of DFT calculations show that the reduction of NO proceeds through a dimer mechanism. At first, two NO molecules are attached together to form (NO)2 dimer. Next, (NO)2 is decomposed into N2O and Oads species. The Oads is then removed by CO molecule: CO + Oads → CO2. All other possible reactions over these surfaces are studied in details. Our findings demonstrate that the catalytic activity of Pd-BNNS for the reduction of NO is higher than that of Ni-BNNS.

Keywords

Surface reactivity NO reduction BNNS DFT Catalysis 

Notes

Acknowledgments

The authors would like to thank the “Computational Center of University of Maragheh” for its technical support of this work.

Compliance with ethical standards

Conflict of interest

The authors declare they have no conflict of interest.

Supplementary material

11224_2019_1355_MOESM1_ESM.doc (4 mb)
ESM 1 (DOC 4069 kb)

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of Chemistry, Faculty of Basic SciencesUniversity of MaraghehMaraghehIran
  2. 2.Biotechnology Research CenterTabriz University of Medical SciencesTabrizIran

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