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<p>In this study, the catalytic activity of Vanadium doped Si, C and BN nanocages and Vanadium doped Si, C and BN nanotube (6, 0) for N<sub>2</sub>O reduction to create the CO, CO<sub>2</sub>, N<sub>2</sub> and O<sub>2</sub> molecules are investigated by computational models. The reaction steps of V–O* + CO → V* + CO<sub>2</sub>, V–O* + ethylene → V* + ethylene oxide and V–O* + N<sub>2</sub>O → V* + N<sub>2</sub> + O<sub>2</sub> mechanisms for N<sub>2</sub>O reduction are examined. The ΔG<sub>reaction</sub> values for N<sub>2</sub>O reduction on Vanadium doped Si, C and BN nanotube (6, 0) are more negative than Vanadium doped Si, C and BN nanocages. The E<sub>activation</sub> values of V–O* + N<sub>2</sub>O → V* + N<sub>2</sub> + O<sub>2</sub> are higher than V–O* + CO → V* + CO<sub>2</sub>, V–O* + ethylene → V* + ethylene oxide mechanisms. The V–O* + CO → V* + CO<sub>2</sub> and V–O* + ethylene → V* + ethylene oxide mechanisms are acceptable pathways for N<sub>2</sub>O reduction on Vanadium doped Si, C and BN nanocages and Vanadium doped Si, C and BN nanotube (6, 0). The Vanadium doped-Si and BN nanotube (6, 0) are proposed as effective catalysts for N<sub>2</sub>O reduction with high performance.</p>

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N2O Reduction on Surfaces of V-Si48, V-C48, V-B24N24, V-CNT(6, 0) and V-BNNT(6, 0)) as Catalysts

  • 期刊论文

  • 发表日期：

    2025年1月27日

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  • Zahraa Sabah Ghnim,
  • Farag M. A. Altalbawy,
  • Shelesh Krishna Saraswat,
  • Rekha M M,
  • Guntaj J,
  • Navin Kedia,
  • M. Ravi Kumar,
  • Ayat Hussein Adhab,
  • Morug Salih Mahdi,
  • Aseel Salah Mansoor,
  • Usama Kadem Radi,
  • Nasr Saadoun Abd

摘要

In this study, the catalytic activity of Vanadium doped Si, C and BN nanocages and Vanadium doped Si, C and BN nanotube (6, 0) for N2O reduction to create the CO, CO2, N2 and O2 molecules are investigated by computational models. The reaction steps of V–O* + CO → V* + CO2, V–O* + ethylene → V* + ethylene oxide and V–O* + N2O → V* + N2 + O2 mechanisms for N2O reduction are examined. The ΔGreaction values for N2O reduction on Vanadium doped Si, C and BN nanotube (6, 0) are more negative than Vanadium doped Si, C and BN nanocages. The Eactivation values of V–O* + N2O → V* + N2 + O2 are higher than V–O* + CO → V* + CO2, V–O* + ethylene → V* + ethylene oxide mechanisms. The V–O* + CO → V* + CO2 and V–O* + ethylene → V* + ethylene oxide mechanisms are acceptable pathways for N2O reduction on Vanadium doped Si, C and BN nanocages and Vanadium doped Si, C and BN nanotube (6, 0). The Vanadium doped-Si and BN nanotube (6, 0) are proposed as effective catalysts for N2O reduction with high performance.