11 research outputs found
Surface and Subsurface Oxidation of Mo2C/Mo(100): Low-Energy Ion-Scattering, Auger Electron, Angle-Resolved X-Ray Photoelectron, an Mass Spectrometry Studies
slutrapport från projektet Informationssökning, didaktik och lärande (IDOL) / [Louise Limberg och Lena Folkesson
Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted beta-Mo2C surfaces
We have studied the effect of K on the adsorption and dissociation of methyl iodide on the β-Mo2C(001) surface using density functional theory calculations, and the results were compared with experimental data. The most favorable sites for methyl iodide adsorption are 3-fold sites on both clean and K-promoted surface. The changes in the work function fit our model as the molecule withdraws charge from the surface. The C-I bond weakens when the molecule adsorbs on the surface, and this effect is more noticeable on the K-promoted surface. The dissociation to an I adsorbed atom and a methyl group adsorbed is energetically favorable for both surfaces, but there is a lower activation barrier on the K-doped surface. © 2011 American Chemical Society.Fil: Pronsato, Maria Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Pistonesi, Carolina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Farkas, A. P.. University of Szeged; HungríaFil: Bugyi, L.. University of Szeged; HungríaFil: Solymosi, F.. University of Szeged; Hungrí
Adsorption geometry of ethyl iodide on clean and oxygen covered Ru(001) surfaces: LEIS, XPS and TDS study
Surface and Subsurface Oxidation of Mo2C/Mo(100): Low-Energy Ion-Scattering, Auger Electron, Angle-Resolved X-Ray Photoelectron, an Mass Spectrometry Studies
Investigation of the adsorption properties of borazine and characterisation of boron nitride on Rh(111) by electron spectroscopic methods
Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted beta-Mo2C surfaces
We have studied the effect of K on the adsorption and dissociation of methyl iodide on the β-Mo2C(001) surface using density functional theory calculations, and the results were compared with experimental data. The most favorable sites for methyl iodide adsorption are 3-fold sites on both clean and K-promoted surface. The changes in the work function fit our model as the molecule withdraws charge from the surface. The C-I bond weakens when the molecule adsorbs on the surface, and this effect is more noticeable on the K-promoted surface. The dissociation to an I adsorbed atom and a methyl group adsorbed is energetically favorable for both surfaces, but there is a lower activation barrier on the K-doped surface. © 2011 American Chemical Society.Fil: Pronsato, Maria Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Pistonesi, Carolina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Farkas, A. P.. University of Szeged; HungríaFil: Bugyi, L.. University of Szeged; HungríaFil: Solymosi, F.. University of Szeged; Hungrí