相关论文: Optical vibrations of hydrogen in disordered palla…

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…

Palladium is an ideal system for understanding the behavior of hydrogen in metals. In Pd, H is located both in octahedral sites and in dislocation cores, which act as nanoscale H traps and form Cottrell atmospheres. Adjacent to a…

Metal hydrides are critical materials in numerous technologies including hydrogen storage, gas separation, and electrocatalysis. Here, using Pd-H as a model metal hydride, we perform electrochemical insertion studies of hydrogen via liquid…

Isolated hydrogen, deuterium, and muonium in diamond have been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 100 to…

Inelastic neutron scattering (INS) spectra of hydrogen in face-centered cubic palladium have been calculated considering nuclear quantum effects (NQE) at finite temperatures. The calculations were performed using semiclassical Brownian…

The ground and excited vibrational states for the three hydrogen isotopes on the Pd(111) surface have been calculated. Notable features of these states are the high degree of anharmonicity, which is most prominently seen in the weak…

We have studied the fundamental process of hydrogen binding at interstitial, vacancy and grain boundary (GB) in palladium crystals using Density-Functional Theory. It showed that hydrogen prefers to occupy the octahedral interstitial site…

For hydrogen sensor and storage applications, films of Au and Pd were (i) co-sputtered at different rates or (ii) deposited in a sequential layer-by-layer fashion on a cover glass. Peculiarities of hydrogen uptake and release were optically…

The mid-infrared spectra of large PAHs ranging from C54H18 to C130H28 are determined computationally using Density Functional Theory. Trends in the band positions and intensities as a function of PAH size, charge and geometry are discussed.…

Palladium satisfies most of the requirements for an effective hydrogen storage material with two major drawbacks: it has a relatively low gravimetric hydrogen density and is prohibitively expensive for large-scale applications. Pd-based…

We report the first experimental demonstration of a TE-polarization photonic band gap (PBG) in a 2D isotropic hyperuniform disordered solid (HUDS) made of dielectric media with a index contrast of 1.6:1, very low for PBG formation. The…

It is observed that low-lying transitions of an interstitial hydrogen adatom on a metallic lattice correspond classically to dipoles oscillating at frequencies where band electrons typically have a low electromagnetic absorption. Such…

We present 5--14~$\mu$m spectra at two different positions across the Orion Bar photodissociation region (PDR) obtained with the Infrared Spectrograph onboard the Spitzer Space Telescope and 3.3~$\mu$m PAH observations obtained with the…

Hydrogen arranges at dislocations in palladium to form nanoscale hydrides, changing the vibrational spectra. An ab initio hydrogen potential energy model versus Pd neighbor distances allows us to predict the vibrational excitations for H…

We perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters.…

We present first-principles calculations of metallic atomic hydrogen in the 400-600 GPa pressure range in a tetragonal structure with space group $I4_1/amd$, which is predicted to be its first atomic phase. Our calculations show a band…

Palladium hydride is a model system for studying metal-hydrogen interactions. Yet, its bulk electronic structure has proven difficult to directly probe, with most studies to date limited to surface-sensitive photoelectron spectroscopy…

The experimental study of hydrogen bonds and their symmetrisation under extreme conditions is predominantly driven by diffraction methods, despite challenges of localising or probing the hydrogen subsystems directly. Until recently, H-bond…

We consider the possibility that solid molecular hydrogen is present in interstellar space. If so cosmic-rays and energetic photons cause ionisation in the solid leading to the formation of H6+. This ion is not produced by gas-phase…

Observing solute hydrogen (H) in matter is a formidable challenge, yet, enabling quantitative imaging of H at the atomic-scale is critical to understand its deleterious influence on the mechanical strength of many metallic alloys that has…