Browsing by Subject "adsorption"
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Item Open Access Adsorption and dissociation of hydrogen molecule on carbon nanotubes(2004) Öztürk, YavuzEarlier, it has been suggested that carbon nanotubes can provide high storage capacity and other physical properties suitable for the fuel cell technologies. In this thesis we have investigated adsorption, desorption and dissociation of hydrogen molecule on the surface of the zigzag (8,0) single-wall carbon nanotube (SWNT) by carrying out extensive first-principles pseudopotential plane wave calculations within the Density Functional Theory (DFT). We found that while H2 molecule cannot be bound to the surface of bare SWNT, an elastic radial deformation leading to the elliptical deformation of the circular cross-section renders the physisorption of the molecule possible. Coadsorption of Li atom on the SWNT makes the similar effect, and hence enhances the physisorption. That an adsorbed H2 can be desorbed upon releasing the elastic radial strain is extremely convenient for the storage. In addition to that, we found that a Pt atom coadsorbed on the SWNT can form a strong chemisorption bond with a H2 molecule. If a single H2 molecule engages in interactions with more than one coadsorbed Pt atom at its close proximity it dissociates into single H atoms, which, in turn, make Pt-H bonds. The interaction between H2 and coadsorbed Pd atom is similar to Pt, but it is weaker. We believe that these findings clarify earlier controversial results related to the storage of H2 in carbon nanotubes, and makes important contributions to fuel cell technology.Item Open Access Benefits of forecasting and energy storage in isolated grids with large wind penetration – The case of Sao Vicente(Elsevier, 2017) Yuan, S.; Kocaman, A.S.; Modi, V.For electric grids that rely primarily on liquid fuel based power generation for energy provision, e.g. one or more diesel gensets, measures to allow a larger fraction of intermittent sources can pay-off since the displaced is high cost diesel powered generation. This paper presents a case study of Sao Vicente, located in Cape Verde where a particularly high fraction of wind capacity of 5.950�MW (75% of the average demand) is installed, with diesel gensets forming the dispatchable source of power. This high penetration of intermittent power is managed through conservative forecasting and curtailments. Two potential approaches to reduce curtailments are examined in this paper: 1) an improved wind speed forecasting using a rolling horizon ARIMA model; and 2) energy storage. This case study shows that combining renewable energy forecasting and energy storage is a promising solution which enhances diesel fuel savings as well as enables the isolated grid to further increase the annual renewable energy penetration from the current 30.4% up to 38% while reducing grid unreliability. In general, since renewable energy forecasting ensures more accurate scheduling and energy storage absorbs scheduling error, this solution is applicable to any small size isolated power grid with large renewable energy penetration.Item Open Access A first-principles study of defects and adatoms on silicon carbide honetcomb structures(2009) Bekaroğlu, ErmanIn this thesis a study of electronic and magnetic properties of two dimensional (2D), single layer of silicon carbide (SiC) in hexagonal structure and its quasi 1D armchair nanoribbons are presented by using first-principles plane wave method. In order to reveal dimensionality effects, a brief study of 3D bulk and 1D atomic chain of SiC are also included. The stability analysis based on the calculation of phonon mode frequencies are carried out for different dimensionalities. It is found that 2D single layer SiC in honeycomb structure and its bare and hydrogen passivated nanoribbons are ionic, non magnetic, wide band gap semiconductors. The band gap further increases upon self-energy corrections. Upon passivation of Si and C atoms at the edges of nanoribbon with hydrogen atoms, the edge states are discarded and the band gap increases. The effect of various vacancy defects, adatoms and substitutional impurities on electronic and magnetic properties in 2D single layer SiC and in its armchair nanoribbons are also investigated. Some of these vacancy defects and impurities, which are found to influence physical properties and attain magnetic moments, can be used to functionalize SiC honeycomb structures for novel applications.Item Open Access A radiotracer study of the adsorption behavior of aqueous Ba2+ ions on nanoparticles of zero-valent iron(2007) Çelebi O.; Üzüm, C.; Shahwan, T.; Erten H.N.Recently, iron nanoparticles are increasingly being tested as adsorbents for various types of organic and inorganic pollutants. In this study, nanoparticles of zero-valent iron (NZVI) synthesized under atmospheric conditions were employed for the removal of Ba2+ ions in a concentration range 10-3 to 10-6 M. Throughout the study, 133Ba was used as a tracer to study the effects of time, concentration, and temperature. The obtained data was analyzed using various kinetic models and adsorption isotherms. Pseudo-second-order kinetics and Dubinin-Radushkevich isotherm model provided the best correlation with the obtained data. Observed thermodynamic parameters showed that the process is exothermic and hence enthalpy-driven. © 2007 Elsevier B.V. All rights reserved.Item Open Access A study of adsorption of single atoms on carbon nanotubes(2003) Durgun, EnginThe adsorption of individual atoms on the semiconducting and metallic singlewall carbon nanotubes (SWNT) have been investigated by using first-principles pseudopotential plane wave method within Density Functional Theory. The stable adsorption geometry and binding energy have been determined for a large number of foreign atoms ranging from alkali and simple metals to the transition metals and group IV elements. We have found that the character of the bonding and associated physical properties strongly depend on the type of adsorbed atoms, in particular on their valence electron structure. Our results indicate that the properties of SWNTs can be modified by the adsorbed foreign atoms. While the atoms of good conducting metals, such as Zn, Cu, Ag and Au, form very weak bonds, transition metal atoms, such as Ti, Sc, Nb and Ta, and group IV elements C and Si are adsorbed with relatively high binding energy. Owing to the curvature effect, these binding energies are larger than the binding energies of the same atoms on the graphite surface. We have showed that the adatom carbon can form strong and directional bonds between two SWNTs so that the tubes are connected. These connects can be used to produce nanotube networks or grids. Most of the adsorbed transition metal atoms excluding Ni, Pd and Pt have a magnetic ground state with a significant magnetic moment. Our results suggest that carbon nanotubes can be functionalized in different ways by their coverage with different atoms, showing interesting applications such as one-dimensional nanomagnets or nanoconductors and conducting connects etc.