相关论文: CHx adsorption (x=1-4) and thermodynamic stability…

The adsorption properties of isolated H$_{2}$O molecule on stoichiometric and reduced (with on-surface oxygen vacancy) ceria(1111) surfaces at low coverage are theoretically investigated by using density-functional-theory+\emph{U}…

The dissociative adsorption of methane on variously oxidized Pd, Pt and Pd-Pt surfaces is investigated using density-functional theory, as a step towards understanding the combustion of methane on these materials. For Pd-Pt alloys, models…

The adsorption of methanol (CH3OH) at the Fe3O4(001)-c(2x2) surface was studied using X-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy (STM), and temperature-programmed desorption (TPD). CH3OH adsorbs exclusively at…

Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization…

Recently, the hydrogen adsorption and diffusion on the CeO2 (111) surface have been a vividly discussed topic because of its outstanding catalytic activity and selectivity in hydrogenation reactions. However, for the strongly reduced CeO2…

We demonstrate for the first time that when a methanethiol adsorbed on the regular Cu(111) surface, the dissociative structure is thermodynamically more stable than the intact one. The computational results show that at low temperature the…

Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…

First principles density functional calculations are used to study the early oxidation stages of the Mg(0001) surface for oxygen coverages 1/16 <= Theta <= 3 monolayers. It is found that at very low coverages O is incorporated below the…

We study adsorption sites of a single Xe adatom on Nb(110) surface using a density functional theory approach: The on-top site is the most favorable position for the adsorption. We compare the binding features of the present study to…

The adsorption/desorption of ethene (C2H4), also commonly known as ethylene, on Fe3O4(001) was studied under ultrahigh vacuum conditions using temperature programmed desorption (TPD), scanning tunneling microscopy, x-ray photoelectron…

To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…

The interaction of methanethiol molecules CH$_{3}$SH with the Au(111) surface is investigated, and it is found for the first time that the S-H bond remains intact when the methanethiol molecules are adsorbed on the regular Au(111) surface.…

Atomic oxygen adsorption on the Mo(112) surface has been investigated by means of first-principles total energy calculations. Among the variety of possible adsorption sites it was found that the bridge sites between two Mo atoms of the…

The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…

A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…

Computer simulations are employed to investigate the adsorption mechanisms of ethane on both homogeneous and inhomogeneous substrates. For homogeneous surfaces, the full range of surface phase transitions - from incomplete to complete…

We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to…

Using scanning tunneling microscopy at low temperatures we investigated the adsorbate system Cu(111)-Cs for various cesium coverages. At low coverages we observe a hexagonally ordered Cs adsorption layer with a mutual adsorbate distance of…

Chemisorption of CO on the stepped Cu(211) surface is studied within ab-initio density functional theory (DFT) and scanning tunneling microscopy (STM) imaging as well as manipulation experiments. Theoretically we focus on the experimentally…

In$_2$O$_3$-based catalysts have shown high activity and selectivity for CO$_2$ hydrogenation to methanol, however the origin of the high performance of In$_2$O$_3$ is still unclear. To elucidate the initial steps of CO$_2$ hydrogenation…