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Examination of Potential of C60, Si60, CNT(9, 0) and SiNT(9, 0) as Catalysts for N2O Reduction

  • 期刊论文

  • 发表日期：

    2024年1月23日

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  • Khalid Mujasam Batoo,
  • Ahmed Jafer,
  • Salima Baqir Khayoun Alsaadi,
  • Safaa Mustafa Hameed,
  • Ahmed Ahmed Ibrahim,
  • Bouchaib Zazoum,
  • Alaa A. Omran,
  • Montather F. Ramadan,
  • Manal Morad Karim,
  • Ahmed Elawady

摘要

In this study, the possible reactions of N2O reduction on Ti-C60, Ti-Si60, Ti-CNT(9, 0) and Ti-SiNT(9, 0) are investigated by DFT model, M06-2X and PW91 functional. The ∆Eadsorption of N2O via O atom on Ti-C60, Ti-Si60, Ti-CNT(9, 0) and Ti-SiNT(9, 0) are -2.72, -2.78, -2.88 and -2.95 eV. The CO2 and ethylene oxide are easily desorbed from catalysts surfaces. The ∆Eformation of Ti-C60, Ti-Si60, Ti-CNT(9, 0) and Ti-SiNT(9, 0) are -4.01, -4.14, -4.28 and -4.40 eV. The Ti-doped nanotubes and nanocages for N2O reduction have lower Eactivation values than metal catalysts. The ∆Greaction of Ti–O* + CO → Ti* + CO2 on Ti-C60, Ti-Si60, Ti-CNT(9, 0) and Ti-SiNT(9, 0) are -0.27, -0.27, 0.28 and -0.29 eV. The CO is adsorbed on *O-Ti-C60, *O-Ti-Si60, *O-Ti-CNT(9, 0) and *O-Ti-SiNT(9, 0) to eliminate the nano-Ti–O*. Finally, the Ti-CNT(9, 0) and Ti-SiNT(9, 0) are proposed as effective catalysts for N2O reduction with higher abilities than metal catalysts.