期刊
CHEMICAL PHYSICS IMPACT
卷 3, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.chphi.2021.100040
关键词
Vinyl alcohol; Ethanol; Dehydrogenation; Ir catalyst; Density Functional Theory; Transition State Theory
资金
- Gower Fellowship from the School of Chemical and Biomolecular Sciences, Southern Illinois University at Carbondale
The dehydrogenation of ethanol on Ir(100) was studied using Density Functional Theory (DFT) calculations, revealing the lowest energy barrier pathway to vinyl alcohol and indicating a potential pathway for synthesizing polyvinyl alcohol.
Dehydrogenation of ethanol, CH3CH2OH, on Ir(100) was studied using Density Functional Theory (DFT) calculations. beta-dehydrogenation of ethanol to CH2CH2OH has the lowest energy barrier, 0.30eV, among the three pathways. Vinyl alcohol (VA, CH2CHOH), can be formed from dehydrogenation of CH2CH2OH by overcoming an energy barrier of 0.59 eV. The DFT results indicate that ethanol dehydrogenation on Ir(100) to acetaldehyde in a fuel cell environment is most likely through beta-dehydrogenation to VA followed by enol-keto tautomerization. Furthermore, the facile VA formation on Ir(100) reveals that polymerization of vinyl alcohol to synthesize polyvinyl alcohol is an intriguing pathway to be further explored.
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