We have performed density functional theory (DFT) quantum periodic calculations to investigate the interaction between atomic Pd and oxide surfaces of ZrO2(110), MgO(100), and CeO2(110). In this calculation, Pd adsorption energy on the surface oxygen atom sites of those oxide surfaces correlated with the position of the d electron density center of Pd atom except for on the surface metal atom s...

Density functional theory calculations were carried out to investigate the structural and electronicproperties of the adsorption of O3 molecules on AlP-codoped monolayers to fully exploit the gas sensingcapability of these two-dimensional materials. Various adsorption sites of O3 molecule on the considerednanosheets were examined in detail. The side oxygen atoms of the O3 mole...

We present a generalized crossover (GC) model for the excess adsorption of pure fluids at a flat solid-liquid interface, which reproduces scaling behavior of the excess adsorption in the critical region and is reduced to the classical, van der Waals-type analytical model far away from the bulk critical point. In developing this model, we used the density-functional theory (DFT) approach for the...

Surface-grafted water-soluble polymer brushes are being intensely investigated for preventing protein adsorption to improve biomedical device function, prevent marine fouling, and enable applications in biosensing and tissue engineering. In this contribution, we present an experimental-theoretical analysis of a peptidomimetic polymer brush system with regard to the critical brush density requir...

We investigate the adsorption of chlorine on the Cu(111) surface with full potential all-electron density functional calculations. Chlorine adsorption at the fcc hollow sites is slightly preferred over that at the hcp hollow. The adsorption geometry is in excellent agreement with electron diffraction and ion scattering data. Adsorption energies and surface diffusion barriers are close to those ...

Density functional theory calculations are carried out to study CO adsorption on the (001) surface of a LaNi(5) hydrogen storage alloy. At low coverages, CO favors adsorption on Ni-Ni bridge sites. With an increase in CO coverage, the decrease in the adsorption energy is much larger for Ni-Ni-CO bridge adsorption than that for Ni-CO on-top adsorption. Thus, the latter sites in the relatively st...

We measure the adsorption height of hydrogen-intercalated quasifreestanding monolayer graphene on the (0001) face of 6H silicon carbide by the normal incidence x-ray standing wave technique. A density functional calculation for the full (6√3×6√3)-R30° unit cell, based on a van der Waals corrected exchange correlation functional, finds a purely physisorptive adsorption height in excellent agreem...

We investigate the adsorption of chlorine on the Cu(111) surface with full potential all-electron density functional calculations. Chlorine adsorption at the fcc hollow sites is slightly preferred over that at the hcp hollow. The adsorption geometry is in excellent agreement with electron diffraction and ion scattering data. Adsorption energies and surface diffusion barriers are close to those ...

We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of quantum chemical wave function based theories in order to verify the reliability of the predicted adsorption energies and the employed approximations. Further...