Journal ArticleDOI
Theoretical studies on the reaction mechanisms of AlOOH- and γ-Al2O3-catalysed methanol dehydration in the gas and liquid phases
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In this paper, the influence of the liquid environment on the reaction mechanism in slurry reactors has not been fully investigated, but it has been shown that liquid paraffin can influence surface relaxation, Mulliken charges, and adsorptive behavior of γ-Al 2 O 3 and AlOOH.Abstract:
The influence of the liquid environment on the reaction mechanism in slurry reactors has not been fully investigated. In this work, dimethyl ether (DME) synthesis from methanol dehydration over γ-Al 2 O 3 (1 1 0) and AlOOH (1 0 0) in liquid paraffin and in the gas phase is studied using density functional theory combined with the conductor-like solvent model. The liquid paraffin can influence surface relaxation, Mulliken charges, and adsorptive behavior of γ-Al 2 O 3 and AlOOH. For DME synthesis, liquid paraffin does not influence the reaction path over the γ-Al 2 O 3 surface, but influences its activation energy. Liquid paraffin influences the activation energy and also alters the reaction path of DME synthesis over AlOOHread more
Citations
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Density Functional Theory-Computed Mechanisms of Ethylene and Diethyl Ether Formation from Ethanol on γ-Al2O3(100)
TL;DR: In this article, elementary adsorption and reaction mechanisms for ethanol dehydration and etherification are studied on the γ-Al2O3(100) surface using density functional theory calculations.
Journal ArticleDOI
Cu/boehmite: A highly active catalyst for hydrogenolysis of glycerol to 1,2-propanediol
TL;DR: In this paper, small Cu clusters were highly dispersed over boehmite via an aqueous chemical reduction method and showed the highest conversion and selectivity of 1,2-propanediol in the hydrogenolysis of glycerol.
Journal ArticleDOI
Site-Dependent Lewis Acidity of γ-Al2O3 and Its Impact on Ethanol Dehydration and Etherification
Glen R. Jenness,Matthew A. Christiansen,Stavros Caratzoulas,Dionisios G. Vlachos,Raymond J. Gorte,Raymond J. Gorte +5 more
TL;DR: In this article, the heterogeneity of the Lewis acidity on the (100) and (110) facets of γ-Al2O3 was examined by computing the binding energies of various oxygenates, in addition to the reaction barriers of dehydration and etherification reactions of ethanol.
Journal ArticleDOI
Deactivation study of the Pt and/or Ni-based γ-Al2O3 catalysts used in the aqueous phase reforming of glycerol for H2 production
M. El Doukkali,A. Iriondo,Jose F. Cambra,Inaki Gandarias,Louise Jalowiecki-Duhamel,Franck Dumeignil,Franck Dumeignil,Pedro L. Arias +7 more
TL;DR: A detailed and in-depth study of the deactivation of Pt and/or Ni-based γ-Al 2 O 3 catalysts prepared by impregnation and acid and basic sol-gel methods, previously tested in glycerol aqueous phase reforming (APR) for H 2 production, has been made as discussed by the authors.
Journal ArticleDOI
Boehmite and Gibbsite Nanoplates for the Synthesis of Advanced Alumina Products
Xin Zhang,Patricia L. Huestis,Carolyn I. Pearce,Jian Zhi Hu,Katharine Page,Lawrence M. Anovitz,Alexandr B. Aleksandrov,Micah P. Prange,Sebastien Kerisit,Mark E. Bowden,Wenwen Cui,Zheming Wang,Nicholas R. Jaegers,Trent R. Graham,Mateusz Dembowski,Hsiu-Wen Wang,Jue Liu,Alpha T. N'Diaye,Markus Bleuel,David F. R. Mildner,Thomas M. Orlando,Greg A. Kimmel,Jay A. La Verne,Sue B. Clark,Kevin M. Rosso +24 more
TL;DR: Boehmite (γ-AlOOH) and gibbsite (α-Al(OH)3) are important archetype (oxy)hydroxides of aluminum in nature that also play diverse roles across a plethora of industrial applications.
References
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Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
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The synchronous-transit method for determining reaction pathways and locating molecular transition states
TL;DR: In this paper, the synchronous-transit method is applied to a model two-dimensional energy surface and to the allowed electrocyclic interconversions of the cyclopropyl and allyl cations and of cyclobutene and cis-butadiene.
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Refinement and Parametrization of COSMO-RS
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