Related papers: A model for atomic precision p-type doping with di…
In this chapter, the physisorption of hydrogen molecules in porous materials as possible hydrogen storage systems has been reviewed. Owing to the weak interaction between H2 molecules and the adsorbent, high storage capacities are typically…
Expressions for dependences of the pre-exponential factor \sigma_3 and the thermal activation energy \epsilon_3 of hopping electric conductivity of holes via boron atoms on the boron atom concentration N and the compensation ratio K are…
By employing the state-of-the-art density functional theory, we report the hydrogen storage capability of yttrium decorated C$_{24}$ fullerene. Single Y atom attached on C$_{24}$ fullerene can reversibly adsorb a maximum number of 6 H$_2$…
The exact solution of a diffusion$-$reaction model for the trapping and annihilation of positrons in small extended spherical defects (clusters, voids, small precipitates) with competitive rate-limited trapping in vacancy-type point defects…
The diffusivity of hydrogen in cold-rolled pure iron is investigated using permeation and desorption methods. Electrochemical charging, electro-permeation and thermal desorption spectroscopy (TDS) experiments are conducted. Firstly, the…
Exceptionally high energy density by mass, natural abundance, widespread applications, and environmental friendliness make hydrogen (H2) a front-runner among clean energy options. However, the transition toward clean and renewable energy…
In this paper we investigate the effect of Cd doping at ultra-low concentrations in SnO$_2$ both experimentally, by measuring the temperature dependence of the electric quadrupole hyperfine interactions with time-differential perturbed…
The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality…
First principles based DFT calculations performed to insight structural and electronic properties of Boron doped Magnesium atom decorated graphene sheet for application of hydrogen storage. The four H2 molecules stably binds magnesium atom…
Here we investigate whether well-known DFT-GGA errors in predicting the chemisorption energy ($E_{\rm chem}$) of CO on transition metal surfaces manifest in analogous NO chemisorption systems. To verify the occurrence of DFT-GGA…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
The linear absorption spectra in monolayers of transition metal dichalcogenides show pronounced signatures of the exceptionally strong exciton-phonon interaction in these materials. To account for both exciton and phonon physics in such…
Doping of a two-dimensional (2D) material by impurity atoms occurs \textit{via} two distinct mechanisms: absorption of the dopants by the 2D crystal or adsorption on its surface. To distinguish the relevant mechanism, we systematically dope…
Atom-dimer exchange and dissociation reaction rates are predicted for different combinations of two $^4$He atoms and one of the alkaline species among $^{6}$Li, $^{7}$Li and $^{23}$Na, by using three-body scattering formalism with…
Experiments with low-Z powder injection in DIII-D high confinement discharges demonstrated increased divertor dissipation and detachment while maintaining good core energy confinement. Lithium (Li), boron (B), and boron nitride (BN) powders…
Scattering by an isolated defect embedded in a dielectric medium of two dimensional periodicity is of interest in many sub-fields of electrodynamics. Present approaches to compute this scattering rely either on the Born approximation and…
The doping dependence of dry thermal oxidation rates in n-type 4H-SiC was investigated. The oxidation was performed in the temperature range 1000C to 1200C for samples with nitrogen doping in the range of 6.5e15/cm3 to 9.3e18/cm3, showing a…
We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…
We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…
Superconducting boron-doped silicon films prepared by gas immersion laser doping (GILD) technique are analyzed by atom probe tomography. The resulting three-dimensional chemical composition reveals that boron atoms are incorporated into…