1. Characterization of Mg low-index surfaces by first-principlesMiha Gunde, 2017, magistrsko delo Opis: In this work, three surfaces, namely, Mg(0001), Mg(10 ̄1 0) and Mg(11 ̄2 0) are investigated by means of Density Functional Theory and Generalized Gradient Approximation first-principle calculations. The surfaces have been characterized in terms of their interlayer distances, surface energies, Projected Density of States and Surface Core Level Shifts. Contrary to what was found in previous studies based on Density Functional Theory-Local Density Approximation, the use of Generalized Gradient Approximation exchange correlation functional unravels the oscillatory behavior of both interlayer distances and Surface Core Level Shifts of Mg(10 ̄1 0). Moreover,
the Projected Density Of States of un-reconstructed Mg(11 ̄2 0) exhibit the typical quantisation of electronic levels associated to a 2D-confinement of a 3D nearly-free electron gas, as observed in nano-wires, and a Peierls instability along the unconfined direction. Different possible reconstructions on Mg(11 ̄2 0) have then been investigated. In particular, it is found that the
surface energy of (2X1) and (3X1) reconstructions is almost degenerate and lower than the surface energy of the unreconstructed Mg(11 ̄2 0) surface. Because of the quasi-degeneracy of surface energies, Mg(11 ̄2 0) surface should be composed by a combination of all the quasi degenerate phases.
Najdeno v: ključnih besedah
Povzetek najdenega: ...Density Functional Theory and Generalized Gradient Approximation first-principle calculations. The surfaces have been characterized in...
Ključne besede: Density Functional Theory, first-principle calculations, Mg surface, Surface Core-Level Shift, surface relaxation, surface reconstruction
Objavljeno: 04.07.2017; Ogledov: 5155; Prenosov: 2085
 Polno besedilo (1,77 MB) |
2. Search for Anisotropy in the Ultra High Energy Cosmic Ray Spectrum using the Telescope Array Surface DetectorJ. P. Lundquist, R.U. Abbasi, 2017, drugi članki ali sestavki Opis: The Telescope Array (TA) experiment is located in the western desert of Utah, USA, and observes ultra high energy cosmic rays (UHECRs) in the Northern hemisphere. At the highest energies, E>10~EeV, the shape of cosmic ray energy spectrum may carry an imprint of the source density distribution along the line of sight different in different directions of the sky. In this study, we search for such directional variations in the shape of the energy spectrum using events observed with the Telescope Array's surface detector. We divide the TA field of view into two nearly equal-exposure regions: the "on-source" region which we define as ±30∘ of the supergalactic plane containing mostly nearby structures, and the complementary "off-source" region where the sources are further away on average. We compare the UHECR spectra in these regions by fitting them to the broken power law and comparing the resulting parameters. We find that the off-source spectrum has an earlier break at highest energies. The chance probability to obtain such or larger difference in statistically equivalent distributions is estimated as 6.2±1.1×10−4 (3.2σ) by a Monte-Carlo simulation. The observed difference in spectra is in a reasonable quantitative agreement with a simplified model that assumes that the UHECR sources trace the galaxy distribution from the 2MRS catalogue, primary particles are protons and the magnetic deflections can be neglected.
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Povzetek najdenega: ...cosmic radiation: energy spectrum, deflection: magnetic, numerical calculations: Monte Carlo, anisotropy...
Ključne besede: cosmic radiation: UHE, detector: surface, cosmic radiation: spectrum, cosmic radiation: energy spectrum, deflection: magnetic, numerical calculations: Monte Carlo, anisotropy
Objavljeno: 27.04.2020; Ogledov: 2020; Prenosov: 78
Polno besedilo (169,05 KB) |
3. Experimental and Theoretical Photoemission Study of Indole and Its Derivatives in the Gas PhaseO. Plekan, H. Sa'adeh, A. Ciavardini, C. Callegari, G. Cautero, C. Dri, M. Di Fraia, K.C. Prince, R. Richter, R. Sergo, L. Stebel, M. Devetta, D. Faccialà, C. Vozzi, L. Avaldi, P. Bolognesi, M.C Castrovilli, D. Catone, M. Coreno, F. Zuccaro, E. Bernes, G. Fronzoni, D. Toffoli, 2020, izvirni znanstveni članek Najdeno v: ključnih besedah
Povzetek najdenega: ...Binding energy, Calculations, Core levels, Electronic structure, Ionization of gases,...
Ključne besede: Binding energy, Calculations, Core levels, Electronic structure, Ionization of gases, Ionization potential, Molecular orbitals, Photoelectron spectroscopy, Photoelectrons, Photoemission, Photoionization, Photons, Polycyclic aromatic hydrocarbons, X rays
Objavljeno: 21.01.2022; Ogledov: 911; Prenosov: 0
Polno besedilo (2,23 MB) |
4. Highly active iron phosphide catalysts for selective electrochemical nitrate reduction to ammoniaSaim Emin, Luis Miguel Azofra, Moussab Harb, Georgi Tyuliev, Pawel J. Kulesza, Iwona Rutkowska, Beata Rytelewska, Manel Machreki, Takwa Chouki, 2023, izvirni znanstveni članek Opis: The electrochemical reduction reaction of the nitrate ion (NO3−), a widespread water pollutant, to valuable ammonia (NH3) is a promising approach for environmental remediation and green energy conservation. The development of high-performance electrocatalysts to selectively reduce NO3− wastes into value-added NH3 will open up a different route of NO3− treatment, and impose both environmental and economic impacts on sustainable NH3 synthesis. Transition metal phosphides represent one of the most promising earth-abundant catalysts with impressive electrocatalytic activities. Herein, we report for the first time the electrocatalytic reduction of NO3− using different phases of iron phosphide. Particularly, FeP and Fe2P phases were successfully demonstrated as efficient catalysts for NH3 generation. Detection of the in-situ formed product was achieved using electrooxidation of NH3 to nitrogen (N2) on a Pt electrode. The Fe2P catalyst exhibits the highest Faradaic efficiency (96 %) for NH3 generation with a yield (0.25 mmol h−1 cm-−2 or 2.10 mg h−1 cm−2) at − 0.55 V vs. reversible hydrogen electrode (RHE). The recycling tests confirmed that Fe2P and FeP catalysts exhibit excellent stability during the NO3− reduction at − 0.37 V vs. RHE. To get relevant information about the reaction mechanisms and the fundamental origins behind the better performance of Fe2P, density functional theory (DFT) calculations were performed. These results indicate that the Fe2P phase exhibits excellent performance to be deployed as an efficient noble metal-free catalyst for NH3 generation.
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Povzetek najdenega: ...performance of Fe2P, density functional theory (DFT) calculations were performed. These results indicate that the...
Ključne besede: Iron phosphide, Electrocatalysts, Nitrates reduction Ammonia, DFT calculations
Objavljeno: 02.02.2023; Ogledov: 168; Prenosov: 0
Polno besedilo (7,95 MB) |
