Uzbuda autoionizacijskog stanja u Na udarom elektrona

Electron-impact integral cross sections for the excitation of the lowest lying autoionizing level generated by the inner-shell 1s2 2s2 2p6 3s 2S e → 1s2 2s2 2p5 3s2 2P 0 complex transition in sodium (Na) atomic system have been calculated. In the calculation, single-configuration Hartree-Fock (HF) wave functions for both initial and final states involved in the transition matrix element within the asymptotic Green function approximation (AGFA) proposed by Tiwary (1981) were employed. The calculation was done exactly in the same way as in the earlier work in the case of the lightest alkali-metal atom lithium (Tiwary (1985), Tiwary, Macek and Madison (1985)) and the heaviest alkali-metal atom caesium (Tiwary (1983)) in the bombarding energy range from the threshold to 1500 eV. For the first time, Tiwary (1983) predicted the resonance behaviour in near vicinity of the excitation threshold in Cs using AGFA. Feuerstein et al. (1998) performed the experiment and observed resonance behaviour in the neighbourhood of excitation threshold in Na. Comparison has been made with available relevant experimental observations and other theoretical predictions. Our present AGFA theoretical result is qualitatively in accord with the experimental results.Izračunali smo integralne udarne presjeke za uzbudu najnižeg autoionizacijskog stanja koje nastaje udarom elektrona te putem kompleksnog prijelaza 1s2 2s2 2p6 3s 2S e Q 1s2 2s2 2p5 3s2 2P 0 među unutarnjim ljuskama u atomima natrija. U računu smo primijenili jedno-konfiguracijske Hartree-Fockove (HF) valne funkcije za odnosna početna i konačna stanja u matričnom elementu unutar asimptotskog približenja za Greenove funkcije (AGFA), predloženog Tiwary-em (1981). Račun je proveden točno na način kao u ranijem radu za najlakši alkalijski metalni atom litij (Tiwary (1985), Tiwary, Macek and Madison (1985)) i najteži alkalijski metalni atom cezij (Tiwary (1983)), za energije elektrona od praga do 1500 eV. Tiwary (1983) je prvi predvidio rezonanciju blizu iznad uzbudnog praga u Cs primjenom AGFA-e. Feuerstein et al. (1998) izveli su mjerenja i vidjeli rezonanciju u blizini uzbudnog praga u Na. Načinili smo usporedbu poznatih eksperimentalnih podataka i drugih teorijskih predviđanja. Naši su sadašnji teorijski rezultati u skladu s eksperimentalnima

High-Entropy Alloys as Catalysts for the CO2 and CO Reduction Reactions: Experimental Realization

Conversion of carbon dioxide into selective hydrocarbon using a stable catalyst remains a holy grail in the catalysis community. The high overpotential, stability, and selectivity in the use of a single-metal-based catalyst still remain a challenge. In current work, instead of using pure noble metals (Ag, Au, and Pt) as the catalyst, a nanocrystalline high-entropy alloy (HEA: AuAgPtPdCu) has been used for the conversion of CO2 into gaseous hydrocarbons. Utilizing an approach of multimetallic HEA, a faradic efficiency of about 100% toward gaseous products is obtained at a low applied potential (−0.3 V vs reversible hydrogen electrode). The reason behind the catalytic activity and selectivity of the high-entropy alloy (HEA) toward CO2 electroreduction was established through first-principles-based density functional theory (DFT) by comparing it with the pristine Cu(111) surface. This is attributed to the reversal in adsorption trends for two out of the total eight intermediates—*OCH3 and *O on Cu(111) and HEA surfaces

Use of a novel dataset to explore spatial and social variations in car type, size, usage and emissions

© 2015 The Authors. The 'MOT' vehicle inspection test record dataset recently released by the UK Department for Transport (DfT) provides the ability to estimate annual mileage figures for every individual light duty vehicle greater than 3 years old within Great Britain. Vehicle age, engine size and fuel type are also provided in the dataset and these allow further estimates to be made of fuel consumption, energy use, and per vehicle emissions of both air pollutants and greenhouse gases. The use of this data permits the adoption of a new vehicle-centred approach to assessing emissions and energy use in comparison to previous road-flow and national fuel consumption based approaches. The dataset also allows a spatial attribution of each vehicle to a postcode area, through the reported location of relevant vehicle testing stations. Consequently, this new vehicle data can be linked with socio-demographic data in order to determine the potential characteristics of vehicle owners.This paper provides a broad overview of the types of analyses that are made possible by these data, with a particular focus on distance driven and pollutant emissions. The intention is to demonstrate the very broad potential for this data, and to highlight where more focused analysis could be useful. The findings from the work have important implications for understanding the distributional impacts of transport related policies and targeting messaging and interventions for the reduction of car use

High-K dielectric sulfur-selenium alloys.

Upcoming advancements in flexible technology require mechanically compliant dielectric materials. Current dielectrics have either high dielectric constant, K (e.g., metal oxides) or good flexibility (e.g., polymers). Here, we achieve a golden mean of these properties and obtain a lightweight, viscoelastic, high-K dielectric material by combining two nonpolar, brittle constituents, namely, sulfur (S) and selenium (Se). This S-Se alloy retains polymer-like mechanical flexibility along with a dielectric strength (40 kV/mm) and a high dielectric constant (K = 74 at 1 MHz) similar to those of established metal oxides. Our theoretical model suggests that the principal reason is the strong dipole moment generated due to the unique structural orientation between S and Se atoms. The S-Se alloys can bridge the chasm between mechanically soft and high-K dielectric materials toward several flexible device applications

Two-dimensional (2D) d-Silicates from abundant natural minerals

In the last decade, the materials community has been exploring new 2D materials (graphene, metallene, TMDs, TMCs, MXene, among others) that have unique physical and chemical properties. Recently, a new family of 2D materials, the so-called 2D silicates, have been proposed. They are predicted to exhibit exciting properties (such as high catalytic activity, piezoelectricity, and 2D magnetism). In the current work, we demonstrate a generic approach to the synthesis of large-scale 2D silicates from selected minerals, such as Diopside (d). Different experimental techniques were used to confirm the existence of the 2D structures (named 2D-d-silicates). DFT simulations were also used to gain insight into the structural features and energy harvesting mechanisms (flexoelectric response generating voltage up to 10 V). The current approach is completely general and can be utilized for large-scale synthesis of 2D silicates and their derivatives, whose large-scale syntheses have been elusive