Structure and stability of a high-coverage (1x1) oxygen phase on Ru(0001)

The formation of chemisorbed O-phases on Ru(0001) by exposure to O_2 at low pressures is apparently limited to coverages Theta <= 0.5. Using low-energy electron diffraction and density functional theory we show that this restriction is caused by kinetic hindering and that a dense O overlayer (Theta = 1) can be formed with a (1x1) periodicity. The structural and energetic properties of this new adsorbate phase are analyzed and discussed in view of attempts to bridge the so-called "pressure gap" in heterogeneous catalysis. It is argued that the identified system actuates the unusually high rate of oxidizing reactions at Ru surfaces under high oxygen pressure conditions.Comment: RevTeX, 6 pages, 3 figures, to appear in Phys. Rev. Let

The role of structural changes in the excitation of chemical waves in the system Rh(110)/NO+H₂

Previous investigations have demonstrated that the formation of chemical waves in the NO+H2 reaction on Rh(110) involves a cyclic transformation of the surface structure via various N,O-induced reconstructions, i.e., starting form the c(2×6)-O a cycle is initiated comprising the formation of a (2×3)/(3×1)-N and a mixed c(2×4)-2O,N structure. The stability and reactivity of these structures has been investigated in titration experiments as well as under stationary reaction conditions employing LEED, work function, rate measurements, and thermal desorption spectroscopy. It was shown that the c(2×6)-O and c(2×4)-2O,N structures exhibit a low reactivity whereas the (2×1)/(2×1)-N displays only a small to moderate decrease in catalytic activity (≈20%–30%) compared to the clean surface. On the basis of these results, an excitation mechanism for pulses in the NO+H2 reaction on Rh(110) was constructed consisting of the sequence c(2×6)-O, (2×1)/(3×1)-N c(2×4)-2O,N, c(2×6)-O

The Adsorption of Atomic Nitrogen on Ru(0001): Geometry and Energetics

The local adsorption geometries of the (2x2)-N and the (sqrt(3)x sqrt(3))R30^o -N phases on the Ru(0001) surface are determined by analyzing low-energy electron diffraction (LEED) intensity data. For both phases, nitrogen occupies the threefold hcp site. The nitrogen sinks deeply into the top Ru layer resulting in a N-Ru interlayer distance of 1.05 AA and 1.10 AA in the (2x2) and the (sqrt(3)x sqrt(3))R30^o unit cell, respectively. This result is attributed to a strong N binding to the Ru surface (Ru--N bond length = 1.93 AA) in both phases as also evidenced by ab-initio calculations which revealed binding energies of 5.82 eV and 5.59 eV, respectively.Comment: 17 pages, 5 figures. Submitted to Chem. Phys. Lett. (October 10, 1996

Initial growth of Mg films on Ru(0001): An efficient approximation scheme for the LEED analysis of incommensurate structures

The epitaxial growth of incommensurate Mg layers on a Ru(0001) surface is investigated in the coverage range from submonolayers to 3 ML by analyzing low-energy electron-diffraction LEED I(V) data. For the analysis of the 2-ML Mg film, we developed an efficient approximation scheme that allows the determination of mean interlayer spacings without employing the full unit cell. The Mg-Ru spacing is found to be 2.32±0.05 Å, regardless of the presence of further Mg layers above. The Mg-Mg layer spacing in the Mg bilayer is 5%, expanded with respect to the value of the bulk material, while this layer spacing is expanded by only 2.5% after completion of the third Mg layer. The ABAB... stacking sequence is established from the beginning of the film growth

The sialic acid binding activity of the S protein facilitates infection by porcine transmissible gastroenteritis coronavirus

<p>Abstract</p> <p>Background</p> <p>Transmissible gastroenteritis virus (TGEV) has a sialic acid binding activity that is believed to be important for enteropathogenicity, but that has so far appeared to be dispensable for infection of cultured cells. The aims of this study were to determine the effect of sialic acid binding for the infection of cultured cells under unfavorable conditions, and comparison of TGEV strains and mutants, as well as the avian coronavirus IBV concerning their dependence on the sialic acid binding activity.</p> <p>Methods</p> <p>The infectivity of different viruses was analyzed by a plaque assay after adsorption times of 5, 20, and 60 min. Prior to infection, cultured cells were either treated with neuraminidase to deplete sialic acids from the cell surface, or mock-treated. In a second approach, pre-treatment of the virus with porcine intestinal mucin was performed, followed by the plaque assay after a 5 min adsorption time. A student's t-test was used to verify the significance of the results.</p> <p>Results</p> <p>Desialylation of cells only had a minor effect on the infection by TGEV strain Purdue 46 when an adsorption period of 60 min was allowed for initiation of infection. However, when the adsorption time was reduced to 5 min the infectivity on desialylated cells decreased by more than 60%. A TGEV PUR46 mutant (HAD3) deficient in sialic acid binding showed a 77% lower titer than the parental virus after a 5 min adsorption time. After an adsorption time of 60 min the titer of HAD3 was 58% lower than that of TGEV PUR46. Another TGEV strain, TGEV Miller, and IBV Beaudette showed a reduction in infectivity after neuraminidase treatment of the cultured cells irrespective of the virion adsorption time.</p> <p>Conclusions</p> <p>Our results suggest that the sialic acid binding activity facilitates the infection by TGEV under unfavorable environmental conditions. The dependence on the sialic acid binding activity for an efficient infection differs in the analyzed TGEV strains.</p

Real Space Observations of Magnesium Hydride Formation and Decomposition

The mechanisms of magnesium hydride formation and thermal decomposition are directly examined using in-situ imaging.Comment: 3 pages, 4 figure

Unusual disordering processes of oxygen overlayers on Rh(111): A combined diffraction study using thermal He atoms and low-energy electrons

The temperature-dependent behavior of the Rh(111)-(2X2)-1O phase was investigated by He-atom scattering (HAS) and low-energy electron diffraction. The adsorption system undergoes an order-disorder phase transition at Tc=280±5 K, with critical exponents found to be consistent with the four-state Potts model. Beyond the phase transition the HAS specular peak intensity exhibits a strong and reversible increase. This finding points toward a reduction of the surface charge-density corrugation induced by the phase transition itself. Around 160 K, hydrogen adsorbed on the Rh(111)-(2X2)-1O surface reacts with oxygen to form water, and drives the overlayer in an out-of-equilibrium condition which is characterized by a dramatic domain-wall proliferation

Oxygen adsorption on the Ru (10 bar 1 0) surface: Anomalous coverage dependence

Oxygen adsorption onto Ru (10 bar 1 0) results in the formation of two ordered overlayers, i.e. a c(2 times 4)-2O and a (2 times 1)pg-2O phase, which were analyzed by low-energy electron diffraction (LEED) and density functional theory (DFT) calculation. In addition, the vibrational properties of these overlayers were studied by high-resolution electron loss spectroscopy. In both phases, oxygen occupies the threefold coordinated hcp site along the densely packed rows on an otherwise unreconstructed surface, i.e. the O atoms are attached to two atoms in the first Ru layer Ru(1) and to one Ru atom in the second layer Ru(2), forming zigzag chains along the troughs. While in the low-coverage c(2 times 4)-O phase, the bond lengths of O to Ru(1) and Ru(2) are 2.08 A and 2.03 A, respectively, corresponding bond lengths in the high-coverage (2 times 1)-2O phase are 2.01 A and 2.04 A (LEED). Although the adsorption energy decreases by 220 meV with O coverage (DFT calculations), we observe experimentally a shortening of the Ru(1)-O bond length with O coverage. This effect could not be reconciled with the present DFT-GGA calculations. The nu(Ru-O) stretch mode is found at 67 meV [c(2 times 4)-2O] and 64 meV [(2 times 1)pg-2O].Comment: 10 pages, figures are available as hardcopies on request by mailing [email protected], submitted to Phys. Rev. B (8. Aug. 97), other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm

XNAP: Making LSTM-based Next Activity Predictions Explainable by Using LRP

Predictive business process monitoring (PBPM) is a class of techniques designed to predict behaviour, such as next activities, in running traces. PBPM techniques aim to improve process performance by providing predictions to process analysts, supporting them in their decision making. However, the PBPM techniques` limited predictive quality was considered as the essential obstacle for establishing such techniques in practice. With the use of deep neural networks (DNNs), the techniques` predictive quality could be improved for tasks like the next activity prediction. While DNNs achieve a promising predictive quality, they still lack comprehensibility due to their hierarchical approach of learning representations. Nevertheless, process analysts need to comprehend the cause of a prediction to identify intervention mechanisms that might affect the decision making to secure process performance. In this paper, we propose XNAP, the first explainable, DNN-based PBPM technique for the next activity prediction. XNAP integrates a layer-wise relevance propagation method from the field of explainable artificial intelligence to make predictions of a long short-term memory DNN explainable by providing relevance values for activities. We show the benefit of our approach through two real-life event logs

Identification of Host-Dependent Survival Factors for Intracellular Mycobacterium tuberculosis through an siRNA Screen

The stable infection of host macrophages by Mycobacterium tuberculosis (Mtb) involves, and depends on, the attenuation of the diverse microbicidal responses mounted by the host cell. This is primarily achieved through targeted perturbations of the host cellular signaling machinery. Therefore, in view of the dependency of the pathogen on host molecules for its intracellular survival, we wanted to test whether targeting such factors could provide an alternate route for the therapeutic management of tuberculosis. To first identify components of the host signaling machinery that regulate intracellular survival of Mtb, we performed an siRNA screen against all known kinases and phosphatases in murine macrophages infected with the virulent strain, H37Rv. Several validated targets could be identified by this method where silencing led either to a significant decrease, or enhancement in the intracellular mycobacterial load. To further resolve the functional relevance of these targets, we also screened against these identified targets in cells infected with different strains of multiple drug-resistant mycobacteria which differed in terms of their intracellular growth properties. The results obtained subsequently allowed us to filter the core set of host regulatory molecules that functioned independently of the phenotypic variations exhibited by the pathogen. Then, using a combination of both in vitro and in vivo experimentation, we could demonstrate that at least some of these host factors provide attractive targets for anti-TB drug development. These results provide a “proof-of-concept” demonstration that targeting host factors subverted by intracellular Mtb provides an attractive and feasible strategy for the development of anti-tuberculosis drugs. Importantly, our findings also emphasize the advantage of such an approach by establishing its equal applicability to infections with Mtb strains exhibiting a range of phenotypic diversifications, including multiple drug-resistance. Thus the host factors identified here may potentially be exploited for the development of anti-tuberculosis drugs