KaydedilenlerDerginizi ekleyin

Dergiler / Hacettepe Journal of Biology and Chemistry / 2018 / Cilt: 46 - Sayı: 1

DFT Studies of Carbon Structures Supported Vanadia Catalysts for Oxidative Dehydrogenation of Propane: Kinetic and Thermodynamic

Abdollah Fallah SHOJAEI
Ali-morad RASHIDI
Mina Ghiasi GHIASI
Robabe MOSAVI
Sayfa
79–89
Yayın Tarihi
2018-03-01
DOI
—
🏛️Bu makalenin bibliyografik verileri ve tam metin bağlantısı DergiPark üzerinden sağlanmıştır.
DergiPark Kaydı ↗
✨

Yapay Zeka Hızlı Bakış & Çıkarımlar

AI Insight
⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

The results of our calculations have found that all the reactions involve vanadyl oxygen (V=O1), with the bridging oxygen (V-O-C) serving to stabilize the isopropyl radical intermediate.

📌 3 Maddede Bu Makale

🎯
Amaç & Hipotez:The detailed mechanism for oxidative dehydrogenation of propane on the 1 VO4(CH3 )3 surface has been studied in depth with density functional theory (DFT) calculations at the B3LYP level and standard split-valance basis set, 6-31+G*.
📊
Temel Bulgular & Veri:In addition, the mechanisms of the two complete catalytic cycle, involving the regeneration of the reduced catalyst using O2 gaseous have been reported.
💡
Sonuç & Katkı:The results of our calculations have found that all the reactions involve vanadyl oxygen (V=O1), with the bridging oxygen (V-O-C) serving to stabilize the isopropyl radical intermediate.
🔬Tür:Modelleme & Sayısal Simülasyon
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Vanadia · propane · oxidative dehydrogenation

Abstract

The detailed mechanism for oxidative dehydrogenation of propane on the 1 VO4(CH3 )3 surface has been studied in depth with density functional theory (DFT) calculations at the B3LYP level and standard split-valance basis set, 6-31+G*. Monomeric vanadia specie was considered and modeled as catalysis. In addition, the mechanisms of the two complete catalytic cycle, involving the regeneration of the reduced catalyst using O2 gaseous have been reported. The reaction proceeds in two subsequent steps which at the first, one hydrogen abstracting by the vanadium of V= O1 group with about 48.35 cal/mol activation energy is the rate determining step. Subsequently, second intermediate has been formed through a bond formed between the propyl radical and O2 atom (V-O2). In continue, the O1 atom abstracts one hydrogen atom from the methyl group with a 131.63 kcal/ mol barrier to form propene by passing to second transition state. The results of our calculations have found that all the reactions involve vanadyl oxygen (V=O1), with the bridging oxygen (V-O-C) serving to stabilize the isopropyl radical intermediate.

🔖

Bu Makaleye Atıf Yap

SHOJAEI, A. F., RASHIDI, A., GHIASI, M. G., MOSAVI, R. (2018). DFT Studies of Carbon Structures Supported Vanadia Catalysts for Oxidative Dehydrogenation of Propane: Kinetic and Thermodynamic. Hacettepe Journal of Biology and Chemistry, Cilt: 46 - Sayı: 1, 79–89. https://ajindex.com/articles/255745

📄 Tam Metin PDF Okuyucu

📄

PDF görüntüleyici hazırlanıyor...

Kaynakça (10)

  1. X. Rozanska, R. Fortrie, J. Sauer, Oxidative dehydrogenation of propane by monomeric vanadium oxide sites on silica support, J. Phys. Chem. C., 111 (2007) 6041-6050.
  2. B. Frank, M. Morassutto, R. Schomäcker, R. Schlögl, D.S. Su, Oxidative dehydrogenation of ethane over multiwalled carbon nanotubes, ChemCatChem., 2 (2010) 644-648.
  3. B. Frank, J. Zhang, R. Blume, R. Schlögl, D.S. Su, Heteroatoms increase the selectivity in oxidative dehydrogenation reactions on nanocarbons, Angew. Chem. Int. Ed., 48 (2009) 6913-6917.
  4. J. Zhang, X. Liu, R. Blume, A. Zhang, R. Schlögl, D.S. Su, Surface-modified carbon nanotubes catalyze oxidative dehydrogenation of n-butane, Science, 322 (2008) 73- 77. C. Liang, H. Xie, V. Schwartz, J. Howe, S. Dai, S.H. Overbury, Open-Cage fullerene-like graphitic carbons as catalysts for oxidative dehydrogenation of isobutane, J. Am. Chem. Soc., 131 (2009) 7735-7741. T. García, J. López, J.L. Nieto, R. Sanchis, A. Dejoz, M. Vázquez, B. Solsona, Insights into the catalytic production of hydrogen from propane in the presence of oxygen: Cooperative presence of vanadium and gold catalysts, Fuel Process. Technol., 134 (2015) 290- 296. M. Sheintuch, D.S. Simakov, Alkanes dehydrogenation, membrane reactors for hydrogen production processes, Springer, (2011) 183-200.
  5. B. Barghi, M. Fattahi, F. Khorasheh, Kinetic modeling of propane dehydrogenation over an industrial catalyst in the presence of oxygenated compounds, reaction kinetics, React. Kinet. Mech. Cat., 107 (2012) 141-155.
  6. S.A. Al-Ghamdi, H.I. de Lasa, Propylene production via propane oxidative dehydrogenation over VOx/γ-Al2 O3 catalyst, Fuel, 128 (2014) 120-140.
  7. H. Kim, G.A. Ferguson, L. Cheng, S.A. Zygmunt, P.C. Stair, L.A. Curtiss, Structure-specific reactivity of alumina-supported monomeric vanadium oxide species, J. Phys. Chem. C, 116 (2012) 2927-2932.
  8. C. Popa, M.V. Ganduglia-Pirovano, J. Sauer, Periodic density functional theory study of von species supported on the CeO2 surface, J. Phys. Chem. C, 115 (2011) 7399-7410.
  9. M.J. Cheng, K. Chenoweth, J. Oxgaard, A. van Duin, W.A. Goddard, Single-site vanadyl activation, functionalization, and reoxidation reaction mechanism for propane oxidative dehydrogenation on the cubic v4o10 cluster, J. Phys. Chem. C, 111 (2007) 5115-5127.
  10. M.V. Ganduglia-Pirovano, C. Popa, J. Sauer, H. Abbott, A. Uhl, M. Baron, D. Stacchiola, O. Bondarchuk, S. Shaikhutdinov, H.J. Freund, Role of ceria in oxidative dehydrogenation on supported vanadia catalysts, J. Am. Chem. Soc.