Abstract
Periodic density functional slab models were used to investigate adsorption of methoxide and its decomposed intermediates on optimized and strained (−5% to +5%) Cu(100) surfaces. Surface relaxation energies and adsorption energies of methoxide and its decomposed intermediates were systematically studied and quantified. Reaction energetics of methoxide C–H and C–O bond breaking were quantified on the strained Cu(100) surfaces.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have