Results 281 to 290 of about 236,738 (314)

Adsorbed Monolayers and Energies of Adsorption

1984
In the previous two chapters, it has been shown that an amphiphile dissolved in aqueous medium has a strong tendency to accumulate at the liquid interface, as a result of which the surface free energy of the liquid is lowered. The extent of such lowering of energy usually depends, at a constant temperature and pressure, on the nature and concentration ...
D. K. Chattoraj, K. S. Birdi
openaire   +1 more source

Adsorption energies of molecular oxygen on Au clusters

The Journal of Chemical Physics, 2004
The adsorption properties of O2 molecules on anionic, cationic, and neutral Aun clusters (n=1–6) are studied using the density functional theory (DFT) with the generalized gradient approximation (GGA), and with the hybrid functional. The results show that the GGA calculations with the PW91 functional systemically overestimate the adsorption energy by 0.
Xunlei, Ding, Zhenyu, Li, Jinlong, Yang, J G, Hou, Qingshi, Zhu   +4 more
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Adsorption Site, Adsorption Energy, and Normal Vibration Frequency of H on Ni(100) via Total-Energy Calculations

Physical Review Letters, 1985
Density-functional total-energy calculations of H/Ni(100) show that the equilibrium H position is in the center site, $0.6{a}_{0}$ above the plane of the surface Ni atoms (with a Ni-H bond length of 1.8 \AA{}). The bridge-site minimum lies only 0.1 eV higher than the center-site minimum, whereas the top-site minimum lies about 0.3 eV higher.
, Umrigar, , Wilkins
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Distribution function of adsorption energy in relation to the overall adsorption isotherm

Chemical Physics, 1978
Abstract The problem, of evaluating the distribution function of the adsorption energy from the experimentally determined adsorption isotherm, is considered here. The degree of approximation of the solution is put in correspondence to the extension and to the accuracy of the experimental data.
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Adsorption and surface energy (I): The effect of adsorption on the γ-plot

Acta Metallurgica, 1963
Abstract Based on the idea that an adsorbing gas atom can interact with any of three different types of surface sites—surface, single ledge, and double ledge sites—each being characterized by discretely different adsorption free energies—a phenomenological theory is developed, governing the shape alterations of the γ-plot due to adsorption from the ...
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A model for the free energy of adsorption on low energy surfaces.

Thermochimica Acta, 1984
Abstract In constructing a generalized thermodynamics for the fluid-vapor-solid equilibrium in poorly wetted systems the specific free energy of adsorption at saturation vapor pressure is a basic and elusive term. If the adsorbed phase is modeled as a two dimensional gas, systems for which a complete spectrum of data is available can serve as an ...
openaire   +1 more source

A general-purpose adsorption isotherm for improved estimation of standard adsorption free energy

Corrosion Science, 2023
Anton Kokalj
exaly  

Adsorption of Aromatic Hydrocarbons on Graphene: From Energy Decomposition to Stable Adsorption Geometries

Chemistry – An Asian Journal
ABSTRACT The quantitative prediction of the π–π interaction energetics of the adsorption of polycyclic aromatic hydrocarbons (PAHs) on graphene remains a challenge, prompting the need for computationally efficient yet reliable methods.
Megha, Rajeevan, Ajay, Melekamburath, Rotti Srinivasamurthy, Swathi   +2 more
openaire   +2 more sources

Bimetallic coordination polymer for highly selective removal of Pb(II): Activation energy, isosteric heat of adsorption and adsorption mechanism

Chemical Engineering Journal, 2021
Yingbi Chen, Jiali Tang
exaly  

Can the Langmuir adsorption coefficient be used to derive the adsorption Gibbs energy?

Journal of Molecular Liquids, 2022
Kelei Zhuo
exaly