相关论文: Activated molecular adsorption of CO on the Be (00…

We characterized CO2 adsorption and diffusion on the missing row reconstructed Cu(100)-O surface using a combination of scanning tunneling microscopy (STM) and density functional theory (DFT) calculations with dispersion. We deposited CO2…

We present a first-principles study of the atomic hydrogen adsorption onto the Be(10\={1}0) thin film. There are two types of Be(10\={1}0) surfaces according to the interlayer spacing between the surface and its nearest-neighbor layer. We…

In a low-temperature study with a scanning tunneling microscope (STM), the irreducible lateral motion of a CO molecule adsorbed on a Si(001) surface showed a hyperlinear dependence on the tunneling current. This dependence implies that the…

We have carried out first-principles calculations of Be(0001) thin films to study the oscillatory quantum size effects exhibited in the surface energy, work function, and binding energy of the atomic hydrogen monolayer adsorption. The…

Adsorption of CO at the Sr$_3$Ru$_2$O$_7$(001) surface was studied with low-temperature scanning tunneling microscopy (STM) and density functional theory. In situ cleaved single crystals terminate in an almost perfect SrO surface. At 78 K,…

We have studied the chemisorption processes of O2 on the (100) surface of uranium using generalized gradient approximation to density functional theory. Dissociative adsorptions of O2 are significantly favored compared to molecular…

The first principles density functional theory (DFT) calculations have been used to investigate the atomic and electronic properties of thiadiazole adsorption on the Si(001) surface. A (2x2) reconstructed clean substrate surface has been…

Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules at these surfaces. In this paper we investigate the binding…

Plateaus in water adsorption isotherms on hydroxylated BeO surfaces suggest significant differences between the hydroxylated (100) and (001) surface structures and reactivities. Density functional theory structures and energies clarify…

A solid-state feature was detected at around 2175 cm-1 towards 30 embedded young stellar objects in spectra obtained using the ESO VLT-ISAAC. We present results from laboratory studies of CO adsorbed at the surface of Zeolite wafers, where…

Complete sticking at low incidence energies and broad angular scattering distributions at higher energies are often observed in molecular beam experiments on gas-surface systems which feature a deep chemisorption well and lack early…

Recent experiments showed that the conductance of Pt nanocontacts and nanowires is measurably reduced by adsorption of CO. We present DFT calculations of the electronic structure and ballistic conductance of a Pt monoatomic chain and a CO…

The adsorption of rare gases on metal surfaces serve as the paradigm of weak adsorption where it is typically assumed that the adsorbate occupies maximally coordinated hollow sites. Density-functional theory calculations using the…

Adsorption of ammonia at NH3/NH2/H covered GaN(0001) surface was analyzed using results of ab initio calculations. The whole configuration space of partially NH3/NH2/H covered GaN(0001) surface was divided into zones differently pinned…

The FCC structure of Pd$\rm_{1-x}$Ag$\rm_{x}$ ($\rm{x}=$ 0.25, 0.50, 0.75) alloys is considered as a fuel cell component in this study. We have looked into its qualities as a component of a fuel cell to see whether it could be potentially…

We study the effect of coadsorption of CO and O on a Ziff-Gulari-Barshad (ZGB) model with CO desorption (ZGB-d) for the reaction CO + O --> CO_2 on a catalytic surface. Coadsorption of CO on a surface site already occupied by an O is…

The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically…

A high-dimensional potential energy surface (PES) for CO interaction with the Au(111) surface is developed using a machine-learning algorithm. Including both molecular and surface coordinates, this PES enables the simulation of the recent…

Due to the improvement of computer power and the development of efficient algorithms it is now possible to combine high-dimensional quantum dynamical calculations of the dissociative adsorption of molecular beams with reliable ab-initio…

In this work we investigate the electronic properties of mercaptocarboxylic acids with several carbon chain lengths adsorbed on ZnO-(10-10) surfaces via density functional theory calculations using semi-local and hybrid exchange-correlation…