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Methanol Steam Reforming (methanol + steam_reforming)

Distribution by Scientific Domains
Chemistry80%

Selected Abstracts

Surface Composition of Materials Used as Catalysts for Methanol Steam Reforming: A Theoretical Study,

CHEMPHYSCHEM, Issue 8 2006
Kok Hwa Lim Dr.
Abstract PdZn (1:1) alloy is assumed to be the active component of a promising catalyst for methanol steam reforming. Using density functional calculations on periodic supercell slab models, followed by atomistic thermodynamics modeling, we study the chemical composition of the surfaces PdZn(111) and, as a reference, Cu(111) in contact with water and hydrogen at conditions relevant to methanol steam reforming. For the two surfaces, we determine similar maximum adsorption energies for the dissociative adsorption of H2, O2, and the molecular adsorption of H2O. These reactions are calculated to be exothermic by about ,40, ,320, and ,20 kJ,mol,1, respectively. Using a thermodynamic analysis based on theoretically predicted adsorption energies and vibrational frequencies, we determine the most favorable surface compositions for given pressure windows. However, surface energy plots alone cannot provide quantitative information on individual coverages in a system of coupled adsorption reactions. To overcome this limitation, we employ a kinetic model, from which equilibrium surface coverages of H, O, OH, and H2O are derived. We also discuss the sensitivity of our results and the ensuing conclusions with regard to the model surfaces employed and the inaccuracies of our computational method. Our kinetic model predicts surfaces of both materials, PdZn and Cu, to be essentially adsorbate-free already from very low values of the partial pressure of H2. The model surfaces PdZn(111) and Cu(111) are predicted to be free of water-related adsorbates for a partial H2 pressure greater than 10,8 and 10,5 atm, respectively. [source]

Dynamic operation plan of a combined fuel cell cogeneration, solar module, and geo-thermal heat pump system using Genetic Algorithm

INTERNATIONAL JOURNAL OF ENERGY RESEARCH, Issue 13 2007
Shin'ya Obara
Abstract A chromosome model that simulates the operation patterns of an energy system was introduced into a simple Genetic Algorithm, and a method of dynamic optimization was developed. This paper analyses the operation planning of an energy system that uses in combination a solar power module, proton-exchange membrane fuel cell cogeneration (PEMFC-CGS) with methanol steam reforming, a geo-thermal heat pump, heat storage and battery, commercial power, and a kerosene boiler. The hours of operation of each energy device and the rate of the energy output were calculated by having introduced the analysis program developed by this study. Three objective functions: (a) minimization of operation cost; (b) minimization of the error of demand-and-supply balance; and (c) minimization of the amount of greenhouse gas discharge were given to the optimization analysis of the system. Furthermore, the characteristics of the system operation planning under each objective function are described. Copyright © 2007 John Wiley & Sons, Ltd. [source]

High-performance HTLcs-derived CuZnAl catalysts for hydrogen production via methanol steam reforming

AICHE JOURNAL, Issue 5 2009
Ying Tang
Abstract A series of CuZnAl oxide-composite catalysts were prepared via decomposition of CuZnAl hydrotalcite-like compounds (HTLcs). The catalysts derived from CuZnAl HTLcs (Cu: 37%, Zn: 15%, Al: 48% mol; using metal nitrate or acetate precursors) at 600°C provided excellent activity and stability for the methanol steam reforming. CuZnAl HTLcs were almost decomposed completely at 600°C to form highly dispersed CuO with large specific surface area while forming CuAl2O4 spinel that played a key role in separating and stabilizing the nano-sized Cu and ZnO during the reaction. The CuZnAl catalyst prepared from metal acetates could highly convert H2O/MeOH (1.3/1, mol/mol) mixture into hydrogen with only ,0.05% CO at 250°C or ,0.005% at 210°C. It is evidenced that the former afforded stronger Cu-ZnO interaction, which might be the intrinsic reason for the significant promotion of catalyst selectivity. © 2009 American Institute of Chemical Engineers AIChE J, 2009 [source]

Surface Composition of Materials Used as Catalysts for Methanol Steam Reforming: A Theoretical Study,

CHEMPHYSCHEM, Issue 8 2006
Kok Hwa Lim Dr.
Abstract PdZn (1:1) alloy is assumed to be the active component of a promising catalyst for methanol steam reforming. Using density functional calculations on periodic supercell slab models, followed by atomistic thermodynamics modeling, we study the chemical composition of the surfaces PdZn(111) and, as a reference, Cu(111) in contact with water and hydrogen at conditions relevant to methanol steam reforming. For the two surfaces, we determine similar maximum adsorption energies for the dissociative adsorption of H2, O2, and the molecular adsorption of H2O. These reactions are calculated to be exothermic by about ,40, ,320, and ,20 kJ,mol,1, respectively. Using a thermodynamic analysis based on theoretically predicted adsorption energies and vibrational frequencies, we determine the most favorable surface compositions for given pressure windows. However, surface energy plots alone cannot provide quantitative information on individual coverages in a system of coupled adsorption reactions. To overcome this limitation, we employ a kinetic model, from which equilibrium surface coverages of H, O, OH, and H2O are derived. We also discuss the sensitivity of our results and the ensuing conclusions with regard to the model surfaces employed and the inaccuracies of our computational method. Our kinetic model predicts surfaces of both materials, PdZn and Cu, to be essentially adsorbate-free already from very low values of the partial pressure of H2. The model surfaces PdZn(111) and Cu(111) are predicted to be free of water-related adsorbates for a partial H2 pressure greater than 10,8 and 10,5 atm, respectively. [source]