نتایج جستجو برای: Adsorption O2

تعداد نتایج: 78976  

Journal: :physical chemistry and electrochemistry 0
m rezaei-sameti department of physical chemistry, faculty of science, malayer university, malayer, 65174, iran f khaje joushaghani department of physical chemistry, faculty of science, malayer university, malayer, 65174, iran

in this work, the effects of as-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (bnnts) is investigated. the structural parameters, quantum properties involving:bond length, bond angle, homo-lumo orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and nmr parameters of bnnts are calculated at...

Journal: :Physical chemistry chemical physics : PCCP 2015
Cláudio M Lousada Pavel A Korzhavyi

Using density functional theory (DFT) with the PBE0 density functional we investigated the role of surface dopants in the molecular and dissociative adsorption of O2 onto Al clusters of types Al50, Al50Alad, Al50X and Al49X, where X represents a dopant atom of the following elements Si, Mg, Cu, Sc, Zr, and Ti. Each dopant atom was placed on the Al(111) surface as an adatom or as a substitutiona...

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...

2016
Divya Srivastava Kari Laasonen

Spin unrestricted density functional theory (DFT) calculations have been used to investigate the molecular and dissociative adsorption of O2 on achiral substitutional nitrogen-doped single-walled carbon nanotubes (N-SWNTs) with and without additional charges. Adsorption (dissociation) of O2 on the charged tubes is quite complex. The N-SWNTs with an additional electron with different orientation...

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...

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...

Journal: :Physical chemistry chemical physics : PCCP 2015
Fazel Shojaei Masoumeh Mousavi Fariba Nazari Francesc Illas

Density functional theory (DFT)-based calculations were carried out to predict the geometry, energy and electronic structures of the small bimetallic AumPtn (2 ≤m + n≤ 4) clusters deposited on a single-wall (5,5)-carbon nanotube (CNT). The chemical reactivity of these supported bimetallic clusters towards O2 reduction reaction was also considered. The calculations indicate that Au atoms tend to...

Journal: :Physical chemistry chemical physics : PCCP 2014
R Afonso A Mendes L Gales

The adsorption isotherms of nitrogen, oxygen and argon in four VA-class hydrophobic dipeptides are presented. Isotherms were determined at 5, 20 and 35 °C, for a pressure range of 0-6 bar. Under these conditions, adsorption is still in the Henry region. For all materials and temperatures, the sequence of preferential adsorption is Ar > O2 > N2, a highly abnormal result. At 5 °C, the dipeptide w...

2003
A. Groß A. Eichler J. Hafner M. J. Mehl D. A. Papaconstantopoulos

Tight-binding molecular dynamics simulations of the adsorption of O2/Pt(111) have been performed based on an ab initio potential energy surface. We demonstrate that, contrary to common belief, in this system the whole adsorption probability as a function of the kinetic energy can be understood in terms of trapping into chemisorbed molecular precursor states. This provides a novel unified pictur...

2006
M. Alatalo A. Puisto H. Pitkänen A. S. Foster K. Laasonen

We have studied the adsorption of O2 on the Cu(100) surface using both static potential energy surface (PES) calculations and ab initio molecular dynamics. The dynamical calculations complement the PES results, revealing steering effects which could not be predicted based on the static calculations only. We study the effect of oxidation and Ag doping on O2 adsorption dynamics. The results are d...

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