نتایج جستجو برای: isolated adsorption site

تعداد نتایج: 720852  

Journal: :Journal of the American Chemical Society 2011
Stephen A FitzGerald Brian Burkholder Michael Friedman Jesse B Hopkins Christopher J Pierce Jennifer M Schloss Benjamin Thompson Jesse L C Rowsell

Diffuse reflectance infrared (IR) spectroscopy performed over a wide temperature range (35-298 K) is used to study the dynamics of H(2) adsorbed within the isostructural metal-organic frameworks M(2)L (M = Mg, Mn, Co, Ni and Zn; L = 2,5-dioxidobenzene-1,4-dicarboxylate) referred to as MOF-74 and CPO-27. Spectra collected at H(2) concentrations ranging from 0.1 to 3.0 H(2) per metal cation revea...

A. Kazemi Babaheydari F. Mollaamin M. T. Baei

We have studied the adsorption processes of H2 on the V (100) surface of Vanadium using self consistent field theory.Dissociative adsorptions of H2 are significantly favored compared to molecular adsorptions. There is a significant charge transfer from the first layer of the vanadium surface to the Hydrogen atoms. Three possible adsorption sites, top, bridge and center site, were considered in ...

2004
Sabine Goldberg

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 ...

Journal: :Environmental science & technology 2004
Jianmin Wang Xinjun Teng Hao Wang Heng Ban

The surface physical-chemical characteristics of a class F coal fly ash were studied in an effort to establish a quantitative understanding of metal adsorption. The ash surface acidity (acid site density and acidity constant), surface electrical characteristics, and adsorption constants for selected heavy metal ions were determined using a batch titration method, an electrophoretic method, and ...

Density functional theory calculations were carried out to study the interaction of heroin molecule with pristine and N-dopedTiO2 anatase nanoparticles. The oxygen atom of heroin molecule was found to be the binding site on the heroin molecule. In contrast, the binding site of TiO2 nanoparticle was positioned over the fivefold coordinated titanium atoms. The results showed that the adsorption e...

Journal: Journal of Nanoanalysis 2017

The adsorption of the H2S molecule on the undoped and N-doped TiO2 anatase supported Au nanoparticles were studied using density functional theory calculations. The adsorption of H2S on both Au and TiO2 sides of the nanoparticle was examined. On the TiO2 side, the fivefold coordinated titanium site was found to be the most favorable binding site, giving rise to the strong interaction of H2S wit...

Density functional theory calculations were carried out to study the interaction of heroin molecule with pristine and N-dopedTiO2 anatase nanoparticles. The oxygen atom of heroin molecule was found to be the binding site on the heroin molecule. In contrast, the binding site of TiO2 nanoparticle was positioned over the fivefold coordinated titanium atoms. The results showed that the adsorption e...

Journal: :international journal of nano dimension 0
razieh habibpour department of chemical technologies, iranian research organization for science and technology, p.o. box 3353-5111, tehran, i. r. iran. raheleh vaziri department of chemistry, payame noor university, p.o. box 19395-3697, tehran , i. r. iran.سازمان اصلی تایید شده: دانشگاه پیام نور تهران (payame noor university)

in this study, the structures, the ir spectroscopy, and the electronic properties of auncum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (gga) and exchange correlation density functional theory (dft). the study of an o2-auncum system is important to identify the promotion effects of each of the two...

2004
K. Doll

The adsorption of CO on the Pt(111) surface in a ( √ 3× √ 3) pattern has been studied with the gradient corrected functional of Perdew and Wang and the B3LYP hybrid functional. A slab which is periodic in two dimensions is used to model the system. The Perdew-Wang functional incorrectly gives the fcc site as the most favorable adsorption site, in accord with a set of previous studies. The B3LYP...

Journal: :The journal of physical chemistry. B 2006
F E Massoth P Politzer M C Concha J S Murray J Jakowski Jack Simons

The hydrodeoxygenation of methyl-substituted phenols was carried out in a flow microreactor at 300 degrees C and 2.85 MPa hydrogen pressure over a sulfided CoMo/Al(2)O(3) catalyst. The primary reaction products were methyl-substituted benzene, cyclohexene, cyclohexane, and H(2)O. Analysis of the results suggests that two independent reaction paths are operative, one leading to aromatics and the...

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