Related papers: O$_2$ adsorption trends on small supported PtNi cl…
We are currently undertaking a large survey for redshifted atomic and molecular absorption ... only one clear and one tentative detection were obtained: HI absorption at z = 0.097 in PKS 1555-140 and OH absorption at z =0.126 in PKS…
We present a systematic theoretical investigation of the surface properties, stability and reactivity, of rock-salt type alkaline-earth metal oxides including MgO, CaO, SrO, and BaO. The accuracy of commonly used exchange-correlation…
We present temperature programmed desorption (TPD) measurements of CO, CH$_4$, O$_2$ and CO$_2$ from the forsterite(010) surface in the sub-monolayer and multilayer coverage regimes. In the case of CO, CH$_4$ and O$_2$, multilayer growth…
We investigate the adsorption of molecular hydrogen on pristine zinc oxide (ZnO) platelets. The volumetric and gravimetric hydrogen storage capacities of the ZnO monolayers are evaluated in a broad range of thermodynamic conditions (i.e.,…
The influence of elastic strains on the adsorption of H, O, and OH on the (111) surfaces of 8 fcc (Ni, Cu, Pd, Ag, Pt, Au, Rh, Ir) and on the (0001) surfaces of 3 hcp (Co, Zn, Cd) transition metals was analyzed by means of density…
CO adsorption on Cu(111) and Cu(001) surfaces has been studied within ab-initio density functional theory (DFT). The structural, vibrational and thermodynamic properties of the adsorbate-substrate complex have been calculated. Calculations…
Hydrogen adsorption on graphene-supported metal clusters has brought much controversy due to the complex nature of the bonding between hydrogen and metal clusters. The bond types of hydrogen and graphene-supported Ti clusters are…
Density-functional calculations on the polar TiX(111) (X = C, N) surfaces show (i) for clean surfaces, strong Ti3d-derived surface resonances (SR's) at the Fermi level and X2p-derived SR's deep in the upper valence band and (ii) for adatoms…
Penta-Graphene (PG) was theoretically proposed as a new carbon allotrope with a 2D structure. PG has revealed interesting gas sensing properties. Here, the structural and electronic properties of defective PG lattices interacting with an…
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy…
We present an x-ray absorption spectroscopy study from the carbon $K$, sulfur $K$, and sulfur $L_{2,3}$ edges of crystalline oligothiophenes of varying length, i.e., bithiophene (2T), quaterthiophene (4T), and sexithiophene (6T), performed…
We employ {\it{ab-initio}} calculations to investigate the charge density waves in single-layer NbSe$_2$, and we explore how they are affected by transition metal atoms. Our calculations reproduce the observed orthorhombic phase in…
The B-doped monatomic carbon chain has fine molecular capture ability to H2O and especially to NO2, better than other doped monatomic carbon chains.At 300 K and 1 atm, the capture probability of the B-doped monatomic carbon chain is…
The adsorption of potassium on the Cu(111) surface in a 2x2 pattern has been simulated with all-electron full-potential density functional calculations. The top site is found to be the preferred adsorption site, with the other highly…
A systematic study of the structural, electronic, and optical properties of cage-like boron clusters, with the number of constituent atoms ranging from 20 to 122, has been carried out within the framework of density-functional theory (DFT),…
The interaction of CO with the Fe3O4(001)-(rt2xrt2)R45{\deg} surface was studied using temperature programmed desorption (TPD), scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS), the latter both under ultrahigh…
We report static and dynamic first-principles calculations that provide atomistic pictures of the initial stage of the oxidation processes occurring at the ($11\bar20$) surface of 4H-SiC. Our results unveil reaction pathways and their…
We have investigated Rb adsorption on the Si(100) surface for 0.5 and 1 monolayer coverages using the total energy method with norm-conserving pseudopotentials. For 2$\times$1 reconstruction at 1 ML coverage symmetrized dimers are found to…
A combination of Photoemission, Atomic Force and Scanning Tunneling Microscopy/Spectroscopy measurements shows that excess electrons in TiO2 anatase (101) surface are trapped at step edges. Consequently, steps act as preferred adsorption…
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…