相关论文: A new material for hydrogen storage, ScAl0.8Mg0.2

The structural, vibrational, energetic and electronic properties of hydrogen at the stoichiometric RuO2(110) termination are studied using density functional theory. The oxide surface is found to stabilize both molecular and dissociated H2.…

Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules at these surfaces. In this paper we investigate the binding…

The Y33.33Ni66.67-xAlx system has been investigated in the region 0 <= x <= 33.3. The alloys were synthesized by induction melting. Phase occurrence and structural properties were studied by X-Ray powder Diffraction (XRD). The Al solubility…

We have studied solid hydrogen under pressure at low temperatures. With increasing pressure we observe changes in the sample, going from transparent, to black, to a reflective metal, the latter studied at a pressure of 495 GPa. We have…

The dissociation of a hydrogen molecule on MgO(001) films deposited on Mo(001) surface is investigated systematically using periodic density-functional theory method. The unusual adsorption behavior of heterolytic dissociative hydrogen…

We present the first detections of the 3um water ice and 3.4um amorphous hydrocarbon (HAC) absorption features in z~2 ULIRGs. These are based on deep rest-frame 2-8um Spitzer IRS spectra of 11 sources selected for their appreciable silicate…

We report combined experimental and first principles investigations of hydrogen absorption in epitaxial vanadium films on MgO(001) with nominal thicknesses of 10 nm and 50 nm. In - situ optical transmission and four - probe resistance…

We present a VLT/UVES spectrum of a proximate sub-damped Lyman-alpha (sub-DLA) system at z=2.65618 toward the quasar Q0331-4505 (z_qso=2.6785+/-0.0030). Absorption lines of O I, Si II, Si III, Si IV, C II, C III, C IV, Fe II, Al II, and O…

High-entropy alloys (HEAs) have potential for storing hydrogen reversibly at room temperature due to their tunable thermodynamics; however, they usually suffer from the issue of difficult activation. This study shows that while interphase…

We present a measurement of the D/H abundance ratio in a metal-poor damped Lyman alpha (DLA) system along the sightline of QSO SDSS1558-0031. The DLA system is at redshift z = 2.70262, has a neutral column density of log(NHI)=20.67+/-0.05…

This article presents the reversible hydrogen storage capacities of Li-decorated Si6C14 and Si8C12 using Density Functional Theory (DFT). The chemical stabilities of the designed Si6C14Li6 and Si8C12Li4 nanocages are investigated using…

Low concentration hydrogen gas detection is of paramount importance both in space applications as well as medical applications. It is also critically important for safe handling of hydrogen below the explosive limit. Here, we report a novel…

The anomalous 21 cm absorption feature reported by EDGES has galvanized the study of scenarios in which dark matter (DM) siphons off thermal energy from the Standard Model (SM) gas. In a departure from the much-discussed models that achieve…

We present a design for an atomic synchrotron consisting of 40 hybrid magnetic hexapole lenses arranged in a circle. We show that for realistic parameters, hydrogen atoms with a velocity up to 600 m/s can be stored in a 1-meter diameter…

The rate of nuclear muon capture by the proton has been measured using a new experimental technique based on a time projection chamber operating in ultra-clean, deuterium-depleted hydrogen gas at 1 MPa pressure. The capture rate was…

Rational design of novel two-dimensional (2D) electrode materials with high capacity is crucial for the further development of Li-ion and Na-ion batteries. Herein, based on first-principles calculations, we systemically investigate Li and…

We investigate the optical properties of hydrogen as it undergoes a transition from the insulating molecular to the metallic atomic phase, when heated by a pulsed laser at megabar pressures in a diamond anvil cell. Most current experiments…

We report the presence of a correlation between the bulk and interfacial properties of electrostatic coacervate complexes. Complexes were obtained by co-assembly between cationic-neutral diblocks and oppositely charged surfactant micelles…

Structure, stability and reactivity of clathrate hydrates with or without hydrogen encapsulation are studied using standard density functional calculations. Conceptual density functional theory based reactivity descriptors and the…

Pd nanoalloys show great potential as hysteresis-free, reliable hydrogen sensors. Here, a multi-scale modeling approach is employed to determine optimal conditions for optical hydrogen sensing using the Pd-Au-H system. Changes in hydrogen…