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RESEARCH PAPER · RSC Advances · 2015

Can Si-embedded boron nitride nanotubes act as a favorable metal-free catalyst for CO oxidation by N 2 O?

Mehdi D. Esrafili, Nasibeh Saeidi, Parisa Nematollahi

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Can Si-embedded boron nitride nanotubes act as a favorable metal-free catalyst for CO oxidation by N 2 O?OriginalA comparative study of the CO oxidation reaction over pristine and C-doped boron nitride fullerene25A DFT study on the N 2 O reduction by CO molecule over silicon carbide nanotubes and nanosheets54Oxidation of CO by N 2 O over Al- and Ti-doped graphene: a comparative study31The healing of B- or N-vacancy defective BNNTs by using CO molecule: a DFT study11Al- or Si-decorated graphene oxide: A favorable metal-free catalyst for the N2O reduction35A comparative theoretical study of CO oxidation reaction by O2 molecule over Al- or Si-decorated graphene oxide10Catalytic decomposition of hydrazine borane over pristine and Al-embedded boron nitride nanotubes: A DFT study7A promising single atom catalyst for CO oxidation: Ag on boron vacancies of h-BN sheets112Potential of Si-doped boron nitride nanotubes as a highly active and metal-free electrocatalyst for oxygen reduction reaction: A DFT study19N 2 O reduction over a fullerene-like boron nitride nanocage: A DFT study61Complementary approach to the adsorption of CO and N2O on bimetallic ion exchanged ZMS-5 zeolite: Microcalorimetric and FTIR spectroscopy study13N2O + CO reaction over single Ga or Ge atom embedded graphene: A DFT study16Silicon-coordinated nitrogen-doped graphene as a promising metal-free catalyst for N 2 O reduction by CO: a theoretical study32NO reduction by CO molecule over Si-doped boron nitride nanosheet: A dispersion-corrected DFT study40Carbon-doped boron nitride nanosheet as a promising catalyst for N2O reduction by CO or SO2 molecule: A comparative DFT study54Single Si atom supported on defective boron nitride nanosheet as a promising metal‐free catalyst for N2O reduction by CO or SO2 molecule: A computational study6CO Oxidation Catalyzed by a Single Ti Atom Supported on Divacancy Defective Graphene: A Dispersion‐Corrected DFT Study20Theoretical study on pure and doped B12N12 fullerenes as thiophene sensor29Oxidation of SO2 over C-doped boron nitride nanosheets: The role of C-doping, and solvent effects22Epoxidation of ethylene over carbon and silicon-doped boron nitride sheets: A comparative DFT study16A DFT study on the possibility of using a single Cu atom incorporated nitrogen‐doped graphene as a promising and highly active catalyst for oxidation of CO21N2O reduction over a porous Si-decorated carbon nitride fullerene: A DFT study24A DFT study on NO reduction to N2O using Al- and P-doped hexagonal boron nitride nanosheets32Catalytic reduction of nitrous oxide over boron-doped C3N monolayers: A DFT study18Catalytic reduction of N2O over Si-embedded MoS2 monolayer: A single-atom catalyst approach15C-doped boron nitride nanotubes for the catalysis of acetylene hydrochlorination: A density functional theory study18Si-doped C3N monolayers as efficient single-atom catalysts for the reduction of N2O: a computational study3Fe-decorated all-boron B40 fullerene serving as a potential promising active catalyst for CO oxidation: A DFT mechanistic approach21Catalytic oxidation of CO using a silicon-coordinated carbon nitride fullerene20Single Cr atom supported on boron nitride nanotubes for the reaction of N2O reduction by CO: A density functional theory study23Catalytic decomposition of N2O on iron-embedded C2N monolayer: A DFT study11Catalytic CO oxidation reaction over N-substituted graphene nanoribbon with edge defects7Al-Embedded C 2 N: a DFT study on a promising catalyst for CO oxidation6Mechanical and thermal properties of carbon nanotubes and boron nitride nanotubes for fuel cells and hydrogen storage applications: A comparative review of molecular dynamics studies38Simultaneous N2O Reduction and CO Oxidation over Pristine and Doped Molybdenum Phosphide (001) Surfaces: A Density Functional Theory Study11

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35 direct citing papers saved.

  1. A comparative study of the CO oxidation reaction over pristine and C-doped boron nitride fullerene

    RSC Advances · 2016-01-01

    Mehdi D. Esrafili, Parisa Nematollahi, Roghaye Nurazar

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  2. A DFT study on the N 2 O reduction by CO molecule over silicon carbide nanotubes and nanosheets

    RSC Advances · 2016-01-01

    Parisa Nematollahi, Mehdi D. Esrafili

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  3. Oxidation of CO by N 2 O over Al- and Ti-doped graphene: a comparative study

    RSC Advances · 2016-01-01

    Mehdi D. Esrafili, Fariba Mohammadian‐Sabet, Parisa Nematollahi

    Read original paper ↗ ·

  4. The healing of B- or N-vacancy defective BNNTs by using CO molecule: a DFT study

    New Journal of Chemistry · 2016-01-01

    Mehdi D. Esrafili, Nasibeh Saeidi, Parisa Nematollahi

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  5. Al- or Si-decorated graphene oxide: A favorable metal-free catalyst for the N2O reduction

    Applied Surface Science · 2016-06-26

    Mehdi D. Esrafili, Fahimeh Sharifi, Parisa Nematollahi

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  6. A comparative theoretical study of CO oxidation reaction by O2 molecule over Al- or Si-decorated graphene oxide

    Journal of Molecular Graphics and Modelling · 2016-08-11

    Mehdi D. Esrafili, Fahimeh Sharifi, Parisa Nematollahi

    Read original paper ↗ ·

  7. Catalytic decomposition of hydrazine borane over pristine and Al-embedded boron nitride nanotubes: A DFT study

    International Journal of Hydrogen Energy · 2016-09-13

    Mehdi D. Esrafili, Fariba Mohammadian‐Sabet, Parisa Nematollahi

    Read original paper ↗ ·

  8. A promising single atom catalyst for CO oxidation: Ag on boron vacancies of h-BN sheets

    Physical Chemistry Chemical Physics · 2017-01-01

    Zhansheng Lu, Peng Fei Lv, Zongxian Yang, Shuo Li, Dongwei Ma, Ruqian Wu

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  9. Potential of Si-doped boron nitride nanotubes as a highly active and metal-free electrocatalyst for oxygen reduction reaction: A DFT study

    Synthetic Metals · 2017-02-27

    Mehdi D. Esrafili, Parisa Nematollahi

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  10. N 2 O reduction over a fullerene-like boron nitride nanocage: A DFT study

    Physics Letters A · 2017-04-28

    Mehdi D. Esrafili

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  11. Complementary approach to the adsorption of CO and N2O on bimetallic ion exchanged ZMS-5 zeolite: Microcalorimetric and FTIR spectroscopy study

    Applied Surface Science · 2017-06-28

    Vladislav A. Rac, Vesna M. Rakić, Ljiljana Damjanović-Vasilić, V. Dondur, Aline Auroux

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  12. N2O + CO reaction over single Ga or Ge atom embedded graphene: A DFT study

    Surface Science · 2017-10-12

    Mehdi D. Esrafili, Esmail Vessally

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  13. Silicon-coordinated nitrogen-doped graphene as a promising metal-free catalyst for N 2 O reduction by CO: a theoretical study

    RSC Advances · 2018-01-01

    Anchalee Junkaew, Supawadee Namuangruk‬, Phornphimon Maitarad, Masahiro Ehara

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  14. NO reduction by CO molecule over Si-doped boron nitride nanosheet: A dispersion-corrected DFT study

    Chemical Physics Letters · 2018-02-08

    Mehdi D. Esrafili

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  15. Carbon-doped boron nitride nanosheet as a promising catalyst for N2O reduction by CO or SO2 molecule: A comparative DFT study

    Applied Surface Science · 2018-03-18

    Mehdi D. Esrafili, Nasibeh Saeidi

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  16. Single Si atom supported on defective boron nitride nanosheet as a promising metal‐free catalyst for N2O reduction by CO or SO2 molecule: A computational study

    International Journal of Quantum Chemistry · 2018-04-20

    Mehdi D. Esrafili

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  17. CO Oxidation Catalyzed by a Single Ti Atom Supported on Divacancy Defective Graphene: A Dispersion‐Corrected DFT Study

    ChemistrySelect · 2018-04-25

    Mehdi D. Esrafili, Safa Heydari

    Read original paper ↗ ·

  18. Theoretical study on pure and doped B12N12 fullerenes as thiophene sensor

    Adsorption · 2018-08-01

    Elham Tazikeh-Lemeski, Alireza Soltani, Mohammad Taghi BAEI, Masoud Bezi Javan, Sahar Moazen Rad

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  19. Oxidation of SO2 over C-doped boron nitride nanosheets: The role of C-doping, and solvent effects

    Journal of Molecular Graphics and Modelling · 2018-09-06

    Mehdi D. Esrafili

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  20. Epoxidation of ethylene over carbon and silicon-doped boron nitride sheets: A comparative DFT study

    Solid State Communications · 2018-09-11

    Mehdi D. Esrafili

    Read original paper ↗ ·

  21. A DFT study on the possibility of using a single Cu atom incorporated nitrogen‐doped graphene as a promising and highly active catalyst for oxidation of CO

    International Journal of Quantum Chemistry · 2018-12-05

    Mehdi D. Esrafili, Parisasadat Mousavian

    Read original paper ↗ ·

  22. N2O reduction over a porous Si-decorated carbon nitride fullerene: A DFT study

    Chemical Physics Letters · 2018-12-12

    Mehdi D. Esrafili, Bahram Nejadebrahimi

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  23. A DFT study on NO reduction to N2O using Al- and P-doped hexagonal boron nitride nanosheets

    Journal of Molecular Graphics and Modelling · 2019-03-04

    Mehdi D. Esrafili, Soheila Asadollahi, Safa Heydari

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  24. Catalytic reduction of nitrous oxide over boron-doped C3N monolayers: A DFT study

    Chemical Physics Letters · 2019-04-02

    Mehdi D. Esrafili, Safa Heidari

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  25. Catalytic reduction of N2O over Si-embedded MoS2 monolayer: A single-atom catalyst approach

    Inorganic Chemistry Communications · 2019-08-01

    Mehdi D. Esrafili

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  26. C-doped boron nitride nanotubes for the catalysis of acetylene hydrochlorination: A density functional theory study

    Molecular Catalysis · 2020-03-30

    Qi Wang, Guohong Fan, Hong Guang Xu, Xianxian Tu, Xiaohua Wang, Xiangfeng Chu

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  27. Si-doped C3N monolayers as efficient single-atom catalysts for the reduction of N2O: a computational study

    Molecular Physics · 2020-05-07

    Mehdi D. Esrafili, Safa Heydari

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  28. Fe-decorated all-boron B40 fullerene serving as a potential promising active catalyst for CO oxidation: A DFT mechanistic approach

    Polyhedron · 2020-07-07

    Hosein Hamadi, Ehsan Shakerzadeh, Mehdi D. Esrafili

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  29. Catalytic oxidation of CO using a silicon-coordinated carbon nitride fullerene

    Molecular Physics · 2020-08-10

    Mehdi D. Esrafili, Hosein Hamadi

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  30. Single Cr atom supported on boron nitride nanotubes for the reaction of N2O reduction by CO: A density functional theory study

    Applied Surface Science · 2020-12-18

    Guohong Fan, Qi Wang, Hong Guang Xu, Xiaohua Wang, Xianxian Tu, Xiangfeng Chu

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  31. Catalytic decomposition of N2O on iron-embedded C2N monolayer: A DFT study

    Materials Today Communications · 2021-07-01

    Xinmiao Liu, Li Sheng

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  32. Catalytic CO oxidation reaction over N-substituted graphene nanoribbon with edge defects

    Journal of Molecular Graphics and Modelling · 2021-08-09

    Mehdi D. Esrafili, Parisasadat Mousavian

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  33. Al-Embedded C 2 N: a DFT study on a promising catalyst for CO oxidation

    New Journal of Chemistry · 2022-01-01

    Xinmiao Liu, Li Sheng

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  34. Mechanical and thermal properties of carbon nanotubes and boron nitride nanotubes for fuel cells and hydrogen storage applications: A comparative review of molecular dynamics studies

    International Journal of Hydrogen Energy · 2022-06-18

    Jacob F. N. Dethan, Varghese Swamy

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  35. Simultaneous N2O Reduction and CO Oxidation over Pristine and Doped Molybdenum Phosphide (001) Surfaces: A Density Functional Theory Study

    The Journal of Physical Chemistry C · 2024-02-22

    Sonam Sonam, Neetu Goel

    Read original paper ↗ ·
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