Computational study of ethanol adsorption and reaction over rutile TiO2 (110) surfaces.

摘要: Studies of the modes adsorption and associated changes in electronic structures renewable organic compounds are needed order to understand fundamentals behind surface reactions catalysts for future energies. Using planewave density functional theory (DFT) calculations, ethanol on perfect O-defected TiO(2) rutile (110) surfaces was examined. On both dissociative mode five-fold coordinated Ti cations (Ti(4+)(5c)) found be more favourable than molecular mode. stoichiometric E(ads) equal 0.85 eV ethoxide 0.76 These energies slightly increased when occurred Ti(4+)(5c) closest site. However, considerably at removed bridging O; interacting with Ti(3+) cations. In this case becomes strongly favoured (E(ads) = 1.28 2.27 adsorption). Geometry adsorbed were analysed detail surface. Ethanol does not undergo major its structure upon C-O bond rotating nearly freely Bonding atoms is a σ type transfer from O2p ethanol-ethoxide species. Both present potential hole traps O lone pairs. Charge work function analyses also suggest charge adsorbate surface, which adsorptions show larger