Mechanism and Catalyst Deactivation Lisiane V. Mattos,† Gary Jacobs,‡ Burtron H. Davis,‡ and Fab́io B. Noronha* †Departamento de Engenharia Química e de Petroĺeo, Universidade Federal Fluminense (UFF), Rua Passo da Pat́ria, 156-CEP 24210-240, Niteroí, RJ, Brazil ‡Center for Applied Energy Research, The University of Kentucky, 2540 Research Park Drive, Lexington, Kentucky 40511, United States Instituto Nacional de Tecnologia−INT, Av. Venezuela 82, CEP 20081-312, Rio de Janeiro, Brazil

Production of Hydrogen from Ethanol: Review of Reaction Mechanism and Catalyst Deactivation

On the basis of a comparison of the oxidation activity of a series of similar alcohols with varying pKa on gold electrodes in alkaline solution, we find that the first deprotonation is base catalyz...

Electrocatalytic Oxidation of Alcohols on Gold in Alkaline Media: Base or Gold Catalysis?

Hydrogen production by ethanol reforming over Rh/CeO2–ZrO2 catalysts

Organic chemistry on solid surfaces

The reaction of ethanol over a series of oxides (Fe2O3, Fe2O3/CaO, Fe3O4, TiO2, CaO, and SiO2) has been investigated. The main reaction product in all cases is acetaldehyde, with secondary products acetone and ethyl acetate. At 473 K, the rate constant k decreases according to the series Fe2O3>Fe3O4>CaO>TiO2≫SiO2. Titration of basic sites by CO2 adsorption at room temperature shows that the reaction rate can be successfully normalised by basic site density for oxides that adsorb CO2 except for CaO. Acetone production, presumably via acetate ketonization, is highest over TiO2 while ethyl acetate formation, by Tishchenko reaction, is highest over Fe2O3.

Reactions of ethanol over metal oxides

Low temperature CC bond scission during ethanol decomposition on Pt(331)

Fused carbonates are promising heat storage materials for next-generation thermal energy storage technologies. Nanocomposite phase change materials (NPCMs) can often improve the thermal performance of a single-phase change material (PCM). In this paper, the effect of nanoparticles (SiO2) on the specific heat capacity (SHC) of molten salt (Na2CO3:K2CO3 = 58:42 mol%) was investigated by molecular dynamics (MD) method, and the intrinsic mechanism of the change of SHC was revealed from a microscopic perspective. The results showed that the SHC first rapidly increased and then gradually decreased with increasing nanoparticle loading. The SHC of the NPCM increased by 0.336 % to 4.299 % with nanoparticle loadings of 0.2–0.8 wt%, and the SHC of the NPCM was as high as 4.299 % with a nanoparticle loading of 0.2 wt%. In addition, Fb is defined in this paper to reflect the effect of the interaction between the nanoparticles and PCM on SHC. The decline in the Fb value with increasing nanoparticle loading indicates that the interaction is enhanced, and enhanced interaction was most clearly observed with a nanoparticle loading of 0.2 wt%. The interaction between nanoparticles and PCM leads to the separation of amorphous carbonate molten cations into different components, and this separation changes the distribution of Ecoul and Elong, which in turn increases the SHC of the NPCM. This work is a key guide for the selection and optimal design of new molten salt nanocomposites. 

Effect of nanoparticle clusters on the specific heat capacity of a molten carbonate for thermal energy storage

A test of electronegativity equalization during fluorinated ethanol decomposition on Pt(331)

In this paper, four models are developed to study the thermodynamic performance of a cascaded latent heat storage packed bed filled with three different diameter spherical capsules. The effects of equal and variable capsule diameters on the thermodynamic performance of 3-stage cascaded packed bed are compared. The results show the packed beds with variable diameter capsules has an advantage on heat storage capacity and exergy storage capacity. Exergy storage capacity of packed beds with variable diameter capsules (373-7-6-5) is higher 4.15 %, 7.36 % and 10.68 % than that of the packed beds with equal diameter capsules (373-05, 373-06 and 373-07), respectively. Heat storage capacity of packed beds with variable diameter capsules is higher 1.98 %, 5.76 % and 8.43 % than that of the packed beds with equal diameter (373-05, 373-06 and 373-07), respectively. In addition, the packed beds with equal diameter and variable diameter capsules have the similar thermodynamic performance at the same average capsule diameter. This work has important guiding significance for the thermodynamic performance optimization of cascaded latent heat storage system. • A 3-stage cascaded packed bed model with variable diameter capsules is established. • The packed beds with equal diameter and variable diameter capsules are evaluated by comparing their thermodynamic performance. • The packed bed with variable diameter capsules has an advantage on heat and exergy storage capacity. • The effects of capsules diameter on the thermodynamics performance of layer are analyzed. 

Analysis of thermodynamic performance of cascaded latent heat storage using variable diameter capsules

Molten carbonates are highly promising solar thermal storage materials. In this paper, the molecular dynamics (MD) method was used to study the thermal properties of binary molten salt mixtures of Na2CO3-K2CO3 as a function of temperature and composition. Their thermal storage mechanisms were analyzed from the perspectives of microstructure and atomic diffusion. It was confirmed that temperature and various components have significant effects on the density, thermal conductivity and shear viscosity of binary molten salts. Based upon the MD data, the correlation for the temperature-thermal properties-component with the correlation coefficient of higher than 0.98 was obtained. In addition, the radial distribution function (RDF) showed that the change in thermal properties was the result of variation in distance between the ionic clusters. Finally, based on the guidance of material composition design strategy, a coefficient that could reflect the synergistic effect between the binary molten salts was proposed for the first time. The results showed that the synergy coefficient reached its highest point for the molten salt molar ratio of 58:42, and at this point, the positive synergy was most obvious. This study can provide theoretical guidance for the design and enhancement in the performance of molten carbonates as thermal storage materials. 

Molecular dynamics analysis of thermophysical properties of Na2CO3-K2CO3 binary molten salts in temperature range of 1125–1475 K

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Papers

Low temperature CC bond scission during ethanol decomposition on Pt(331)

Effect of nanoparticle clusters on the specific heat capacity of a molten carbonate for thermal energy storage

A test of electronegativity equalization during fluorinated ethanol decomposition on Pt(331)

Analysis of thermodynamic performance of cascaded latent heat storage using variable diameter capsules

Molecular dynamics analysis of thermophysical properties of Na2CO3-K2CO3 binary molten salts in temperature range of 1125–1475 K