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The existence of intrinsic vacancies in cubic (monoclinic) TiO suggests opportunity for hydrogen absorption, which was addressed in recent experiments. In the present work, based on first principle calculations, the preferences are studied…
We present a detailed first-principles study which explores the configurational space along the relevant reactions and migration paths involving the formation and dissociation of interstitial carbon-oxygen complexes, $\mathrm{C_{i}O_{i}}$…
Using low energy electron diffraction (LEED), scanning tunnelling microscopy (STM) and x-ray absorption spectroscopy (XAS) techniques, we have studied the first steps of silicon adsorption onto Cu (001) single crystal substrate. For low…
The surface atomic and electronic structure after deposition of 1/3 monolayer (ML) Te on Cu(111) was determined using a combination of low-energy electron diffraction (LEED), scanning tunneling microscopy and spectroscopy (STM/STS),…
Oxygen adsorption on delta-Pu (100) and (111) surfaces have been studied at both non-spin-polarized and spin-polarized levels using the generalized gradient approximation of density functional theory (GGA-DFT)with Perdew and Wang…
The trapping mechanisms for hydrogen isotopes in Al-X Cu (0.0 at.% < X < 3.5 at.%) alloys were investigated using thermal desorption spectroscopy (TDS), electrical conductivity, and differential scanning calorimetry. Constant heating rate…
We measure the physical properties of a local multi-component absorption-line system at V_sol ~ 200 km/s toward the quasar PKS0312-770 behind the Magellanic Bridge (MB) using Hubble Space Telescope STIS spectroscopy in conjunction with…
This study investigates hydrogen permeation in titanium aluminium nitride (TiAlN) using ab initio density functional theory (DFT) for cubic and hexagonal crystal structures. Despite the significance of hydrogen barriers, the potential of…
For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs as well as the barrier height for a ring-opening decomposition reaction. We validate a scheme for producing results in the…
The theoretical modelling of metal-organic interfaces represents a formidable challenge, especially in consideration of the delicate balance of various interaction mechanisms and the large size of involved molecular species. In the present…
An ab initio density functional study was performed investigating the adsorption of CO$_2$ on the neutral boron B$_{n}$ ($n = 10-13$) clusters, characterized by planar and quasiplanar ground-state atomic structures. For all four clusters,…
We present two recent applications of lattice-gas modeling techniques to electrochemical adsorption on catalytically active metal substrates: urea on Pt(100) and (bi)sulfate on Rh(111). Both involve the specific adsorption of small…
We used DFT to study the energetics of the decomposition of alane, AlH3, on the Si(001) surface, as the acceptor complement to PH3. Alane forms a dative bond with the raised atoms of silicon surface dimers, via the Si atom lone pair. We…
The variation of the work function upon carbon adsorption on the reconstructed Au(110) surface is measured experimentally and compared to density functional calculations. The adsorption dynamics is simulated with ab-initio molecular…
Adsorption of $O_{2}$ molecule on Al surface has been a long standing puzzle for the first principles calculation. We have studied the adsorption of $O_{2}$ molecule on the Al(111) surface using hybrid functionals. In contrast to the…
Metastable nanostructures are kinetically trapped in local energy minima featuring intriguing surface and material properties. To unleash their potential, there is a need for non-equilibrium processes capable of stabilizing a large range of…
Complete dissociation dynamics of low energy electron attachment to nitrogen dioxide around 8.5 eV resonance has been studied using a velocity map imaging (VMI) spectrometer. Besides the three prominent resonant peaks at around 1.4 eV, 3.1…
Using a simplified one-dimensional model of a diatomic molecule, the associated interacting density and corresponding Kohn-Sham potential have been obtained analytically for all fractional molecule occupancies $N$ between 0 and 2. For the…
The specific role played by small gold nanoparticles supported on the rutile TiO2(110) surface in the processes of adsorption and dissociation of H2 is discussed. It is demonstrated that the molecular and dissociative adsorption of H2 on…
As a typical immiscible binary system, copper (Cu) and lithium (Li) show no alloying and chemical intermixing under normal circumstances. A notable example that takes advantages of the immiscibility between Cu and Li is the widespread…