Phenol Deoxygenation Mechanisms on Fe(110) and Pd(111) [electronic resource]

• Ngôn ngữ: eng
• Ký hiệu phân loại: 541.3 Miscellaneous topics in physical chemistry
• 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, 2014
• Mô tả vật lý: Size: p. 523-536 : , digital, PDF file.
• Bộ sưu tập: Metadata
• ID: 263739
• Chủ đề: 1. 09 biomass fuels; 2. 71 classical and quantum mechanics, general physics; 3. 75 condensed matter physics, superconductivity and superfluidity; 4. 97 mathematics and computing; 5. Density functional theory

Tóm tắt

The catalytic deoxygenation of phenolic compounds has become a major area of interest in recent years as they are produced during the pyrolysis of lignin and are present in biofuels. Our previous work showed that a PdFe bimetallic catalyst was catalytically active for the deoxygenation of phenolics. In order to better understand and control the catalytic deoxygenation reaction of phenolics, the detailed surface reaction mechanisms are needed for phenol, a key intermediate in phenolic deoxygeantion. Here, we have examined five distinct reaction mechanisms for the deoxygenation of phenol on the Fe (110) and Pd (111) surfaces so as to identify the most likely deoxygenation mechanism on these surfaces. Here, our results show that the elementary phenol deoxygenation reaction step for each mechanism was highly endothermic on Pd (111) while the same mechanisms are exothermic on Fe (110). Based on the reaction energy studies, detailed mechanistic studies were performed on the Fe (110) surface and it was found that the most energetically and kinetically favorable reaction mechanism occurs via the direct cleavage of the C-O bond.