Effect of surface hydroxyls on DME and methanol adsorption over γ-Al2O3 (hkl) surfaces and solvent effects: a density functional theory study
Authors:
- 5 July 2012
- journal article
- Published by Springer Nature in Journal of Molecular Modeling
- Vol. 18 (12) , 5107-5111
Abstract
Methanol and dimethyl ether (DME) adsorption over clean and hydrated γ-Al2O3(100) and (110) surfaces was studied by using density functional theory (DFT) combined with conductor-like solvent model (COSMO) in gas phase and liquid paraffin. On clean γ-Al2O3 (100) and (110) surfaces, DME and methanol preferentially interact with Al3 and Al1 of the γ-Al2O3(110) and (100) surfaces, respectively. On hydrated γ-Al2O3(100) and (110) surfaces, the OH group can influence the adsorptive behavior of DME and methanol. The Al3 and Al1 active sites of the hydrated (110) and (100) surfaces are inactivated due to hydroxyl influence, respectively. Compared to the adsorption energies of DME and methanol adsorption over the clean and hydrated (110) and (100) surfaces in gas phase and liquid paraffin, it is found that the solvent effects can slightly reduce adsorptive ability.Keywords
This publication has 27 references indexed in Scilit:
- Surface properties of copper in different solvent mother solutions: A density functional theory studyApplied Catalysis A: General, 2010
- DFT study of urea interaction with potassium chloride surfacesMolecular Simulation, 2008
- Atomic Scale Insights on Chlorinated γ-Alumina SurfacesJournal of the American Chemical Society, 2008
- A new method of low-temperature methanol synthesis on Cu/ZnO/Al2O3 catalysts from CO/CO2/H2Fuel, 2008
- Determination of the structure of-alumina from interatomic potential and first-principles calculations: The requirement of significant numbers of nonspinel positions to achieve an accurate structural modelPhysical Review B, 2005
- Tetragonal structure model for boehmite-derived γ-aluminaPhysical Review B, 2003
- Structure of alumina surfacesJournal of the Chemical Society, Faraday Transactions, 1996
- Kinetics of the gas-slurry methanol-higher alcohol synthesis from CO/CO2/H2 over a CsCu/ZnO/Al2O3 catalyst, including simultaneous formation of methyl esters and hydrocarbonsCatalysis Today, 1995
- Accurate and simple analytic representation of the electron-gas correlation energyPhysical Review B, 1992
- Inhomogeneous Electron GasPhysical Review B, 1964