The problem of the CO dissociation on Mo(110) has been addressed by means of temperature-programmed desorption (TPD) and density-functional (DFT) calculations. The TPD spectra show a first-order CO desorption, which indicates the desorption from a "virgin" state, not a recombinative form of...

Mechanism of the associative desorption of oxygen from the Pt(111) surface has been studied on atomic level by means of DFT/GGA calculations and kinetic Monte Carlo simulations. It has been found that two oxygen adatoms can occur, with sufficient probability, in neighboring on-top sites, which...

The associative desorption of hydrogen from the Ru(10<InlineEquation ID="Equ1"> <EquationSource Format="TEX">$\bar{1}$</EquationSource> </InlineEquation>0) surface has been studied on the atomic level by means of density-functional calculations with various exchange-correlation functionals and kinetic Monte Carlo simulations. The simulations reproduce forming structures of the...</equationsource></inlineequation>

The binding energies and related energies of associative desorption for oxygen on close-packed (W(110), Mo(110), and Ru(0001)) and furrowed (W(112), Mo(112), and ${\rm Ru}(10\bar{1}0)$) surfaces have been calculated by DFT method with generalized gradient approximation for exchange-correlation...

In calculating band structure, the local density approximation and density functional theory are widely popular and do reproduce a lot of the basic physics. Regrettably, without some fine tuning, the local density approximation and density functional theory do not generally get the details of...

Relaxation of the Mo(112) and W(112) surfaces has been simulated within DFT in local density approximation. It has been found that the surface relaxation, which can be described as a 14% contraction of the topmost surface layer with a small (0.1%) shift of surface atomic rows, results in a...

Favored structures of SiOn monolayers on Mo(112) surface have been studied using the total energy minimization technique based on DFT semirelativistic approach. In the [SiO4] complexes, which form the c(2 × 2) silica structure on the Mo(112), the bonding of the Si atoms with the surface is...