Mechanism of Guaiacol Hydrodeoxygenation on Cu (111): Insights from Density Functional Theory Studies

Understanding the mechanism of catalytic upgrade bio-oils via process hydrodeoxygenation (HDO) is desirable to produce targeted oxygen-deficient bio-fuels. We have used calculations based on density functional theory investigate reaction HDO guaiacol over Cu (111) surface in presence H2, leading formation catechol and anisole. Our analysis thermodynamics kinetics involved shows that produced direct demethylation, followed by dehydrogenation –OH re-hydrogenation catecholate a concerted fashion. The de-methylation step found be rate-limiting for production with barrier 1.97 eV. Formation anisole will also proceed dehydroxylation hydrogenation. Here, an energy 2.07 Thermodynamically, favored while not due weaker interaction seen between surface, where binding energies guaiacol, catechol, are -1.90 eV, ?2.18 ?0.72 respectively. stepwise barriers show favors as higher production. For overall downhill, implying this path thermodynamically kinetically preferred anisole, if formed, more easily transform.