Importance of Angelica Lactone Formation in the Hydrodeoxygenation of Levulinic Acid to γ‑Valerolactone over a Ru(0001) Model Surface

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Mamun, Osman; Saleheen, Mohammad; Bond, Jesse Q.; Heyden, Andreas;
(2017)
  • Publisher: Figshare
  • Related identifiers: doi: 10.1021/acs.jpcc.7b06369.s002, doi: 10.1021/acs.jpcc.7b06369.s003, doi: 10.1021/acs.jpcc.7b06369.s004
  • Subject: γ- valerolactone | activation barriers | Ru | kinetically | ring closure | intramolecular esterification | levulinic acid | Ecology | activity regimes | HPA | 323 K | hydrogenation step | Biophysics | Immunology | α- angelica lactone | nonpolar reaction environment | reaction pathways | mean-field microkinetic modeling | Neuroscience | 4- hydroxypentanoic acid | AGL reaction pathways | Computational Biology | HDO | Cell Biology | Angelica Lactone Formation | 423 K | turnover frequency | LA | simulation results | GVL production | surface poisoning | theory calculations | transition state theory
    • FOR: 59999 Environmental Sciences not elsewhere classified | 110309 Infectious Diseases | 39999 Chemical Sciences not elsewhere classified

Using mean-field microkinetic modeling with parameters derived from density functional theory calculations and harmonic transition state theory, we investigated the steady-state catalytic hydrodeoxygenation of levulinic acid (LA) to γ-valerolactone (GVL) on ... View more
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