Topic
Chemisorption
About: Chemisorption is a research topic. Over the lifetime, 16298 publications have been published within this topic receiving 554989 citations.
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TL;DR: In this paper, three single crystal and two polycrystalline Pt surfaces were studied, one single crystal was cut to expose the smooth, hexagonally close-packed plane of the fee Pt crystal (the (111) surface).
283 citations
TL;DR: The adsorption and reaction energies are compared with the results from Møller‐Plesset second‐order perturbation theory with basis set extrapolation and errors due to missing self‐interaction correction are not affected.
Abstract: Ewald summation is used to apply semiempirical long-range dispersion corrections (Grimme, J Comput Chem 2006, 27, 1787; 2004, 25, 1463) to periodic systems in density functional theory. Using the parameters determined before for molecules and the Perdew-Burke-Ernzerhof functional, structure parameters and binding energies for solid methane, graphite, and vanadium pentoxide are determined in close agreement with observed values. For methane, a lattice constant a of 580 pm and a sublimation energy of 11 kJ mol−1 are calculated. For the layered solids graphite and vanadia, the interlayer distances are 320 pm and 450 pm, respectively, whereas the graphite interlayer energy is −5.5 kJ mol−1 per carbon atom and layer. Only when adding the semiempirical dispersion corrections, realistic values are obtained for the energies of adsorption of C4 alkenes in microporous silica (−66 to −73 kJ mol−1) and the adsorption and chemisorption (alkoxide formation) of isobutene on acidic sites in the micropores of zeolite ferrierite (−78 to −94 kJ mol−1). As expected, errors due to missing self-interaction correction as in the energy for the proton transfer from the acidic site to the alkene forming a carbenium ion are not affected by the dispersion term. The adsorption and reaction energies are compared with the results from Moller-Plesset second-order perturbation theory with basis set extrapolation. © 2008 Wiley Periodicals, Inc. J Comput Chem 2008
282 citations
TL;DR: In this paper, it was shown that when glucose is brought into contact with a platinum electrode, the catalytic decomposition of glucose molecules occurs in addition to the formation of strongly chemisorbed particles.
282 citations
TL;DR: In this article, the effect of operational parameters including initial pH, adsorbent dose, contact time, initial dye concentration and temperature were studied in batch adsorption experiments and the experimental equilibrium data were tested by three widely used isotherm models namely, Langmuir, Freundlich and Dubinin-Radushkevich (D-R).
282 citations
TL;DR: In this article, mild steel corrosion inhibitors in carbonated brine media were fitted to the Temkin adsorption isotherm, i.e., molecular interaction and adaption equilibrium constants, to glean important information about the behavior of adsorbed corrosion inhibitors.
Abstract: Corrosion rate data for mild steel corrosion inhibitors in carbonated brine media were fitted to the Temkin adsorption isotherm. The fundamental constants of the Temkin adsorption isotherm, i.e., molecular interaction and adsorption equilibrium constants, were used to glean important information about the behavior of adsorbed corrosion inhibitors. Adsorption data were also used to calculate , , and , and the results demonstrated that some compounds are chemisorbed onto the electrode. Significantly, it has been found that chemisorption of corrosion inhibitors can yield very good film persistency (i.e.. corrosion protection even when the inhibitor is no longer present). Molecular modeling using the quantum mechanical program PCSpartan plus, along with a comparative analysis of adsorption data for a broad range of inhibitor molecules, has been used to derive a tentative structure/activity relationship for some oil field corrosion inhibitors. © 1999 The Electrochemical Society. All rights reserved.
281 citations