Adsorption Properties Of Ethanol Research Articles

Molecular Simulation of bioalcohol purification in ZIF-1, -3, -7 and -9 frameworks

Using the Grand Canonical Monte Carlo (GCMC) method, the adsorption properties of ethanol and water on the four ZIFs (ZIF-1, -3, -7 and -9) have been investigated with different conditions. Their storage capacities of pure ethanol and water at different temperatures and pressures have been compared. And the mixture adsorption of ethanol and water and the adsorption selectivity of ethanol over water in these ZIFs have also been investigated. The following conclusions are obtained: (1) the order of the adsorbed amounts of ethanol is ZIF-9>-7>-3>-1 at the same condition. And there are the same trend for water adsorption. (2) ZIF-1 and -3 have preferable selectivity of ethanol over water than ZIF-7 and ZIF-9 owing to the hydrophobic structure of the former.

An Investigation for Adsorption Properties of Ethanol – Activated Carbon for Small Size Adsorption Refrigerator with Exhaust Heat from Cogeneration System

An Investigation for Adsorption Properties of Ethanol – Activated Carbon for Small Size Adsorption Refrigerator with Exhaust Heat from Cogeneration System

The role of the anionic and cationic pt sites in the adsorption site preference of water and ethanol on defected Pt4/Pt(111) substrates: A density functional theory investigation within the D3 van der waals corrections

Platinum (Pt) atoms in the bulk face-centered cubic structure have neutral charge because they are equivalent by symmetry, however, in clean Pt surfaces, the effective charge on Pt atoms can turn slightly negative (anionic) or positive (cationic) while increasing substantially in magnitude for defected (low-coordinated) Pt sites. The effective charge affect the adsorption properties of molecular species on Pt surfaces and it can compete in importance with the coupling of the substrate-molecule electronic states. Although several studies have been reported due to the importance of Pt for catalysis, our understanding of the role played by low-coordinated sites is still limited. Here, we employ density functional theory within the Perdew–Burke–Ernzerhof exchange-correlation functional and the D3 van der Waals (vdW) correction to investigate the role of the cationic and anionic Pt sites on the adsorption properties of ethanol and water on defected Pt4/Pt(111) substrates. Four substrates were carefully selected, namely, two two-dimensional (2D) Pt4 configurations (2D-strand and 2D-island) and two tri-dimensional (3D) Pt4 (3D-fcc and 3D-hcp), to understand the role of coordination, effective charge, and coupling of the electronic states in the adsorption properties. From the Bader charge analysis, we identified the cationic and anionic sites among the Pt atoms exposed to the vacuum region in the Pt4/Pt(111) substrates. We found that ethanol and water bind via the anionic O atoms to the low-coordinated defected Pt sites of the substrates, where the angle PtOH is nearly 100° for most configurations. In the 3D-fcc or 3D-hcp defected configurations, the lowest-coordinated Pt atoms are anionic, hence, those Pt sites are not preferable for the adsorption of O atoms. The charge transfer from water and ethanol to the Pt substrates has similar magnitude for all cases, which implies similar Coulomb contribution to the adsorption energy. Moreover, we found a correlation of the adsorption energy with the shift of the center of gravity of the occupied d-states of Pt sites.

Adsorption studies of ethanol and butanol on Co3O4 nanostructures – A DFT study

The electronic properties of Co3O4 nanostructures are explored using density functional theory. The adsorption properties of ethanol and n-butanol vapors on Co3O4 nanostructures are investigated in terms of adsorption energy, Mulliken charge transfer and average energy gap variation. The band structure and density of spectrum gives the insights on the adsorption properties of ethanol and n-butanol on Co3O4 base material. The change in the energy gap and variation in the charge density is observed upon adsorption of ethanol and n-butanol on p-type Co3O4 base material. The findings show that the adsorption property of n-butanol is more favorable on Co3O4 nanostructures. The prominent adsorption sites of ethanol and n-butanol on Co3O4 nanostructures are identified in atomistic level. From the results, it is clearly evident that Co3O4 nanostructures can be efficiently used as sensing element for the detection of ethanol and n-butanol vapors in the atmosphere.

Study on key step of 1,3-butadiene formation from ethanol on MgO/SiO2

Adsorption properties of ethanol on different MgO/SiO2 surfaces were researched using density functional theory and the result is that ethanol is mainly adsorbed on MgO surface. The role of SiO2 in increasing the MgO crystal defects in the MgO/SiO2 has been obtained.

A DFT study on the Cu (1 1 1) surface for ethyl acetate synthesis from ethanol dehydrogenation

Copper-based catalysts have shown excellent catalytic performances. Despite extensive studies in the field, the microscopic mechanism of ethanol dehydrogenation to ethyl acetate (EA) on Cu-based catalysts remains controversial. Aiming to provide insight into the catalytic roles of Cu, density functional theory (DFT) calculations have been performed to study the elementary reactions involved in ethanol dehydrogenation to EA on Cu surfaces. In this work, the adsorption properties of ethanol, ethoxy, acetaldehyde, acetyl and EA on the Cu (111) catalyst surface were investigated. Based on two pathways, many transition states involved are located. The results show that the route proposed by Colley is more likely to happen.

Adsorptive and Catalytic Properties of Alumina-Supported Pd–Mo Catalysts

The adsorption properties of ethanol, CO, and NO on Pd, Mo, and Pd–20Mo/Al2O3 catalysts were studied using TPD and IR techniques as well as the reactions of NO+CO and ethanol+NO. The presence of Pd favored decomposition and dehydrogenation of ethanol, while Mo presented activity for oxidative dehydrogenation. The Pd–Mo catalyst showed better formation of N2 on TPD of NO, probably due to the NO adsorption on partially reduced molybdenum oxide. DRIFT results for the NO+CO reaction on the Pd–20Mo catalyst exhibited bands which correspond to nitrate or nitrous complexes and hydroxyl groups besides NCO species. MoO3 addition to a Pd/Al2O3 catalyst favored the formation of acetaldehyde at lower temperatures. A redox mechanism was proposed to explain the molybdenum promotional effect on Pd in the CO+NO reaction, evidencing Mo as promoter when the reducible oxide reacts with NO. However, molybdenum oxide does not promote the ethanol+NO reaction and this may be due to different reaction mechanisms.