We report a joint experimental and theoretical study of CO chemisorption on the golden cages. We find that the Au(17)(-) cage is highly robust and retains its cage structure in Au(17)(CO)(-). On the other hand, the Au(16)(-) cage is transformed to a structure similar to Au(17)(-) upon the adsorption of CO. Au(18)(-) is known to consist of two nearly degenerate structures, i.e., a cage and a pyr...

Despite significant progress made in the past decades, it remains extremely challenging to investigate the dissociative chemisorption dynamics of molecular species on surfaces at a full-dimensional quantum mechanical level, in particular for polyatomic-surface reactions. Here we report, to the best of our knowledge, the first full-dimensional quantum dynamics study for the dissociative chemisor...

Two immobilization procedures for ultimately carrying out scanning probe microscopy of native biological macromolecules in buffer solution are presented. They are based on the preparation of ultraflat template-stripped gold surfaces and subsequent chemisorption of bioreactive -functionalized self-assembled monolayers. Immobilization was achieved either via amide bond formation or diazo linkage....

Infrared laser excitation of partially deuterated methanes (CH3D and CH2D2) in a molecular beam is used to control their dissociative chemisorption on a Pt(111) single crystal and to determine the quantum state-resolved dissociation probabilities. The exclusive detection of C-H cleavage products adsorbed on the Pt(111) surface by infrared absorption reflection spectroscopy indicates strong bond...

Dissociative chemisorption of H2O at the MgO(100)-water interface has been investigated both experimentally and theoretically. In particular, metastable impact electron spectroscopy (MIES) was used to image the density of occupied states on the MgO(100)/Mo(100) surface for various degrees of water exposure. After multilayer water desorption, spectral features typical of surface hydroxyls are pr...

The kinetics of hydrogen absorption by Pd(ll0) have been measured as a function of impurity sulfur coverage on the metal surface. In contrast to results obtained on the clean surface in which the absorption process was found to be rate-limited by the diffusion of atomic hydrogen into the bulk, submonolayer coverages of sulfur cause the kinetics to become surface dominated with the dissociative ...

The density functional theory (DFT) has been used to simultaneously investigate physic/chemisorption properties of hydrogen on the (5, 5) boron nitride nanotube (BNNT). Geometry optimizations were carried out at B3LYP/6-31G* level of theory using Gaussian 98 suites of program. Physisorption of H outside 2 the BNNT with a vertical orientation to the tube axis above a nitrogen atom is the most st...

The Front Cover shows the CO2 chemisorption behavior of coordination-derived phenolate sorbents. Phenolate-based systems were constructed via coordination between alkali metal cations (Li+ or Na+) with crown ethers to avoid participation active protons in chemisorption. uptake could be achieved by O−C bond formation afford carbonate. capacity and reaction enthalpy significantly influenced effec...

This work analyses 10 adsorption isotherm models applied to of Cr(III) and Cu(II) from binary solutions on electron-irradiated sheep wool (0-24-100) kGy. The results are compared with fitting the same adsorbates corresponding single solutions. competing cation significantly changes selected isotherms extent that even simultaneous in solution is rare. In case Cr(III), 4 favourable matches were f...