Thermodynamic Interpretation of Core-level Binding Energies in Adsorbates
نویسندگان
چکیده
Using the “equivalent cores” approximation in combination with a Born-Haber cycle we calculate core-level binding energies for adsorbates on metal surfaces. Since accurate thermodynamic data are required for the molecule both in the initial and in the final state, we restrict our discussion to adsorbed carbon monoxide, surface species that contain nitrogen and the halogens bromine and iodine. Reasonable agreement between theoretical and experimental values is achieved for adsorbates for which the adsorption energies are accurately known and complete final state screening for the adsorbate is expected.
منابع مشابه
Adsorption and Decomposition of Ammonia on a W (110) Surface: Photoemission Fingerprinting and Interpretation of the Core Level Binding Energies Using the Equivalent Core Approximation
We report the first XPS data for ammonia adsorption, condensation and decomposition on a W( 110) surface. Monolayer, “second layer” and multilayer NH, as well as NH,, NH and N’ species can be characterized by a specific N( 1 s) electron binding energy. We discuss the observed binding energies within a thermodynamic framework, using the “equivalent core approximation”. This model has been previo...
متن کاملInvestigation of Water Cluster ((H2O)n , n = 2-6) in Aspect of Structures, Energies and Thermodynamic Properties by Ab Initio methods
The intermolecular forces between water molecules are of great importance in many areas of chemistry including solvation, solution chemistry, and biochemistry. As a result of this (H2O)n systems have received a great significant of attention, both experimental and theoretical. All calculation of this study are carried out by Gaussian 98 soft ware. Geometry optimization for each cluster were be ...
متن کاملStudy on interaction between carbon nanotubes (CNTs) as nano carrier for loading and delivery of Methotrexate
The Methotrexate delivery by carbon nanotubes (CNTs) and the structural changes of drugcombination upon the carbon nanotubes and bio thermodynamic of the drug have been studied by molecularcomputational methods. Computational molecular methods have been fulfilled by molecular mechanics methods with four force field, and semi empirical with all methods. We investigate different param...
متن کاملA general view on the reactivity of the oxygen-functionalized graphene basal plane.
In this contribution we inspect the adsorption of H, OH, Cl and Pt on oxidized graphene using DFT calculations. The introduction of epoxy and hydroxyl groups on the graphene basal plane significantly alters its chemisorption properties, which can be attributed to the deformation of the basal plane and the type and distribution of these groups. We show that a general scaling relation exists betw...
متن کاملTheoretical Calculations of the Effect of Finite Length on the Structural Properties of Pristine and Nitrogen-doped Carbon Nanotubes
The effect of impurities on quantum chemical parameters of single-walled nanotubes (SWNTs) was studied using density functional theory (DFT). The density of states (DOS), Fermi energy and thermodynamic energies of (5,5) carbon nanotubes were calculated in the presence of nitrogen impurity. It was found that this nanotube remains metallic after being doped with one nitrogen atom. The partial den...
متن کامل