相关论文: The CH3SH molecule deposited on Cu(111) and deprot…
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.…
A long-standing controversy related to the dimer pattern formed by S atoms in methanethiol ($CH_{3}SH$) on the Au(111) surface has been resolved using density functional theory. For the first time, dimerization of methanethiol adsorbates on…
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…
The responsive behavior of methanethiol and methylthiolate molecules on the Au(111) surface with an applied electrical potential is studied, and it is shown how the sulfur adsorption site, the S-H bond orientation and the interacting energy…
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…
We present an ab initio investigation of the interaction between methane, its dehydrogenated forms and the cerium oxide surface. In particular, the stoichiometric CeO2(111) surface and the one with oxygen vacancies are considered. We study…
State-of-the-art first principles calculations based on density functional theory were performed on CH_3(CH_2)_{n-1}S-Au(111) systems. We show that the adsorption site of methylthiolate at low coverage on the Au(111) surface is the fcc…
First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule…
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…
The structural, vibrational, energetic and electronic properties of hydrogen at the stoichiometric RuO2(110) termination are studied using density functional theory. The oxide surface is found to stabilize both molecular and dissociated H2.…
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…
Density functional theory within the generalized-gradient approximation is used to study the adsorption of the isocyanides CNH and CNCH3 on the gold (111) surface at several coverages. It is found that these molecules are highly selective…
The ability to partially oxidize methane at low temperatures and pressures would have important environmental and economic applications. Although methane oxidation on gold nanoparticles has been observed experimentally, our density…
We have experimentally determined the lateral registry and geometric structure of free-base porphine (2H-P) and copper-metalated porphine (Cu-P) adsorbed on Cu(111), by means of energy-scanned photoelectron diffraction (PhD), and compared…
Adsorption of a molecule or group with an atom which is less electronegative than oxygen (O) and directly interacting with the surface is very relevant to development of PtM (M=3d-transition metal) catalysts with high activity. Here, we…
The dissociation of a hydrogen molecule on MgO(001) films deposited on Mo(001) surface is investigated systematically using periodic density-functional theory method. The unusual adsorption behavior of heterolytic dissociative hydrogen…
Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the…
The adsorption and dissociation of nitrogen molecule on Fe(111) surface is studied by density functional theory calculations. The simulation results show that the molecule needs to acquire parallel orientation with respect to the surface…
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…
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…