We use density functional theory calculations of Pt@Cu core@shell nanoparticles (NPs) to design bifunctional poison-free CO oxidation catalysts. By calculating the adsorption chemistry under CO oxidation conditions, we find that the Pt@Cu NPs will be active for CO oxidation with resistance to CO-poisoning. The CO oxidation pathway at the Pt-Cu interface is determined on the Pt NP covered with a...

The Short Wavelength Spectrometer (SWS) onboard the Infrared Space Observatory (ISO) has been used to search for solid O2 in cold dense clouds at 6.45 μm. Additional constraints on the O2 abundance are obtained from analysis of the 4.67 μm solid CO absorption profile observed from the ground. We derive upper limits of 50% and 100% of solid O2 relative to solid CO toward the protostellar sources...

In the hierarchical development of kinetic mechanisms for large hydrocarbons, the reaction systems involving C1 species represent the next level of complexity beyond the thoroughly studied reactions of H2/O2 mixtures. Encompassing our recently updated H2/O2 mechanism (Li et al., Int. J. Chem. Kinet, submitted), we have revisited the CO/H2/O2, CH2O/O2, and CH3OH/O2 systems, considering recent ki...

In an attempt to modify the hydrophobic surface properties of polypropylene (PP) films, this study examined the optimum process parameters of atmospheric pressure plasma (APP) using Ar gas. Under optimized conditions, the effects of a mixed gas (Ar/O2) plasma treatment on the surface-free energy of a PP film were investigated as a function of the O2 content. The polar contribution of the surfac...

The interaction of Cl with Pt(110) was studied in UHV by scanning tunneling microscopy, low-energy electron diffraction, temperature-programmed desorption, and DFT calculations. Up to half a monolayer (ML) of Cl forms an adsorbate structure. Compression to higher local coverages leads to erosion of Pt atoms from the top layer and formation of PtCl(4) pentamers. Annealing results in healing of t...

The coadsorption of methanol (CH3OH) and water (D2O) on the MgO~100!/Mo~100! surface at 100 K has been studied by metastable impact electron spectroscopy ~MIES!, ultraviolet photoelectron spectroscopy @UPS ~HeI!#, and by thermal programmed desorption ~TPD!. Methanol wets the MgO surface and adsorbs nondissociatively within the first monolayer with the hydroxyl group oriented toward the substrat...

In the present work, the inhibitory effect of carbon monoxide (CO), generated by tricarbonyldichlororuthenium (II) dimer [CO-releasing molecule (CORM-2)], on the toxicity of radiation-induced bystander effect (RIBE) after alpha-particle irradiation was studied in a mixed coculture system. CO (CORM-2) treatment showed a significant inhibitory effect to the formation of p53 binding protein 1 (BP1...

In this study, we used DFT calculations to investigate the bi-functional nature of Cu-based alloy nanoclusters (NCs) supported on CeO2(111) for CO oxidation. More specifically, we studied the reaction pathways on Cu3Pt7 and Cu3Rh7via the O2 associative (OCOO) and dissociative mechanisms. We find that CO oxidation on Cu3Pt7 proceeds via the O2 dissociation pathway, while Cu3Rh7 prefers the OCOO ...

Pd−Au bimetallic catalysts have shown promising performance for a number of oxidative reactions. The present study utilizes reactive molecular beam scattering (RMBS), reflection−absorption infrared spectroscopy (RAIRS), temperatureprogrammed desorption (TPD), and density functional theory (DFT) techniques in an attempt to enhance the fundamental understanding of oxygen activation and reaction w...

We propose a new sealed battery operating on a redox reaction between an oxide (O(2-)) and a peroxide (O2(2-)) with its theoretical specific energy of 2570 Wh kg(-1) (897 mAh g(-1), 2.87 V) and demonstrate that a Co-doped Li2O cathode exhibits a reversible capacity over 190 mAh g(-1), a high rate capability, and a good cyclability with a superconcentrated lithium bis(fluorosulfonyl)amide electr...