Learning from the past [electronic resource] : Are catalyst design principles transferrable between hydrodesulfurization and deoxygenation?

• Ngôn ngữ: eng
• Ký hiệu phân loại: 621.49 Applied physics
• Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Science ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2018
• Mô tả vật lý: Size: p. 3121-3133 : , digital, PDF file.
• Bộ sưu tập: Metadata
• ID: 263044
• Chủ đề: 1. 09 biomass fuels; 2. 97 mathematics and computing; 3. Catalysis; 4. Computational chemistry (at solid surfaces); 5. Hydrodeoxygenation

Tóm tắt

 Molybdenum-oxide (MoO<
 sub>
 3<
 /sub>
 ) is a promising catalyst candidate for hydrodeoxygenation (HDO) of pyrolysis vapor or liquefaction products to renewable fuels or value-added chemicals. Density functional theory is used to study the mechanism and active site requirements for HDO of furan over the MoO<
 sub>
 3<
 /sub>
 (010) facet and contrast our results with prior work on hydrodesulfurization (HDS) of thiophene over MoS<
 sub>
 2<
 /sub>
  model catalysts. The potential energy diagram for HDO over a realistically terminated MoO<
 sub>
 3<
 /sub>
 (010) surface facet reveals that the elementary reaction steps for deoxygenation are facile, but the formation of oxygen-vacancies is slow and endothermic. In general, HDO over MoO<
 sub>
 3<
 /sub>
  and HDS over MoS<
 sub>
 2<
 /sub>
  exhibit mechanistic similarities, which suggests that knowledge transfer from the mature HDS system to the emerging field of HDO catalysis is possible. For instance, transition metal promotion of MoO<
 sub>
 3<
 /sub>
  resulted in an improvement of the kinetics and thermodynamics of oxygen vacancy formation, similar to Co and Ni promotion of MoS<
 sub>
 2<
 /sub>
 .