期刊
ACS CATALYSIS
卷 5, 期 2, 页码 523-536出版社
AMER CHEMICAL SOC
DOI: 10.1021/cs501403w
关键词
Density Functional Theory; Minimum Energy Pathways; Transition State Theory; Phenol Deoxygenation; Fe(110); Pd(111); Benzene Production; BEP Relations
资金
- Voiland School of Chemical Engineering and Bioengineering
- USDA/NIFA [WNP00807]
- American Chemical Society
- US Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences
- U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences [DE-AC02-06CH11357]
The catalytic deoxygenation of phenolic compounds has become a major area of interest in recent years because 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. 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. Our results show that the elementary phenol deoxygenation reaction step for each mechanism was highly endothermic on Pd(111), whereas the same mechanisms are exothermic on Fe(110). On the basis of 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.
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