We demonstrate a model for determining the adsorptive and catalytic properties of strained metal surfaces based on linear elastic theory, using first-principles calculations of CO adsorption on Au and K surfaces and CO dissociation on Ru surface. The model involves a single calculation of the adsorption-induced surface stress on the unstrained metal surface, which determines quantitatively how ...

this study was carried out to obtain quantitative relationships between zn in equilibrium solution and that retained by 20 calcareous soils. soils were brought into equilibrium with varying solution concentrations of zn, and the amounts removed from solution were used to check the fit to six adsorption isotherms, namely, freundlich, langmuir, temkin, gunary, two surface langmuir and adjusted fr...

Understanding the adsorption phenomena of small adsorbates involved in surface reactions on transition metals is important because their adsorption strength can be a descriptor for predicting the catalytic activity. To explore adsorption energies on a wide range of binary transition metal alloys, however, tremendous computational efforts are required. Using density functional theory (DFT) calcu...

We present density functional theory calculations of methanol molecular adsorption at the (0001) surface of α-Al2O3, for methanol coverages of 1/4 to 1 monolayer (ML). Adsorption energies, adsorption-induced restructuring of the surface, and induced changes to the electronic structure are calculated. We find that methanol bonds with its O atom to Al atoms at the α-Al2O3(0001) surface with an ad...

The effect of ferroelectric poling on the adsorption characteristics of water at lithium niobate surfaces is investigated by ab initio calculations. Thereby we model the adsorption of H2O monomers, small water clusters, and water thin films on the LiNbO3(0001) surface. The adsorption configuration and energy are determined as a function of the surface coverage on both the positive and negative ...

The main objective of this study was to understand the key factors and mechanisms controlling adsorption of sulfonamides to biochars. Batch adsorption experiments were performed for sulfamethoxazole and sulfapyridine to three pine-wood biochars prepared under different thermochemical conditions: pyrolysis at 400 °C (C400) and 500 °C (C500), and pyrolysis at 500 °C followed with hydrogenation (C...

unmodified zeolites show little affinity for anions due to the fact that their surfaces are negatively charged. however modification of zeolites with amines turns their negative surface charge to positive and creating higher adsorption capacity for anions. in this study, polyaniline-clinoptilolite composite was prepared by polymerization of anilinium on the surface of zeolite. the composite was...

Previous research has shown that adsorption of many inorganic anions on soil mineral surfaces can be described equally well by chemical surface complexation models using either inneror outer-sphere surface complexes. At the same time, goodness of fit of these models to adsorption data has been used to distinguish between innerand outer-sphere adsorption mechanisms. In this study the ability of ...

The adsorption of H₂ on LaNiO₃ was investigated using density functional theory (DFT) calculations. The adsorption sites, adsorption energy, and electronic structure of LaNiO₃(001)/H₂ systems were calculated and indicated through the calculated surface energy that the (001) surface was the most stable surface. By looking at optimized structure, adsorption energy and dissociation energy, we foun...

dft calculations were used to investigate adsorptionof  f-, cl-, li+ and na+ ions on the exterior surface of mg12o12 nanocage in the gas phase and water media. the most favorite position for adsorption of the studied anions and cations are atop of mg and o atoms of mg12o12, respectively. the strongest interaction is obtained when fluoride is located atop of mg atom with the adsorption energy of...