Which cleavage do you prefer? With a combination of density functional theory (DFT) calculations, surface science studies, and reactor evaluations, Mo(2)C is identified as a highly selective HDO catalyst to selectively convert biomass-derived oxygenates to unsaturated hydrocarbons through selective C-O bond scissions without C-C bond cleavage. This provides high-value HDO products for utilization as feedstocks for chemicals and fuels; this also reduces the overall consumption of H2 .

Peaceful coexistence: Brønsted acids and bases were attached to different surfaces of a mesoporous silica nanoparticle. The internal surface was functionalized by using co‐condensation, and postsynthesis grafting was used to functionalize the external surface. A two‐step reaction sequence that cannot proceed with an acid and base in the same pot was accomplished using the bifunctionalized nanoparticle (see scheme).

The structural changes in supported NiPt/C and NiPt/γ-Al2O3 catalysts were investigated using in situ extended X-ray absorption fine structure (EXAFS) under aqueous phase reforming (APR) of ethylene glycol conditions. Reverse Monte Carlo is introduced to analyze the EXAFS data. Parallel reactor studies of APR of ethylene glycol showed that NiPt catalysts were initially more active than monometallic Pt catalysts. The enhanced activity was correlated to changes in the catalyst structure. Under APR conditions, Ni segregated to the surface of the catalysts, resembling Ni-terminated bimetallic surfaces that were predicted to be more active than Pt from theoretical and experimental studies on model surfaces.

The deoxygenation activity and selectivity of tungsten monocarbide (WC) have been investigated using a combination of DFT calculations, surface science experiments, and reactor evaluations of catalyst particles. Both WC surfaces and particles are very selective in breaking the C-O/CvO bond of propanol and propanal, leading to the production of propene as the main product. The consistency of DFT, surface science and reactor studies in predicting the high selectivity in C-O/CvO scission suggests that fundamental studies on model surfaces can be extended to more practical applications. Results from the current paper also identify research opportunities in synthesizing nanoparticle WC and W 2 C as effective deoxygenation catalysts.

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Highly dense nitrogen-rich ionic compounds are potential high-performance energetic materials for use in military and industrial venues. Guanazinium salts with promising energetic anions and a family of energetic salts based on nitrogen-rich cations and the 6-nitroamino-2,4-diazido[1,3,5]triazine anion (NADAT) were prepared and fully characterized by elemental analysis, IR spectroscopy, (1)H NMR and (13)C NMR spectroscopy, and differential scanning calorimetry (DSC). The crystal structures of neutral NADAT (2) and its biguanidinium salt 5 were determined by single-crystal X-ray diffraction (2: orthorhombic, Pnma; 5: monoclinic, P2(1)). Additionally, the isomerization behavior of 2 in solution was investigated by proton-decoupled (13)C and (15)N NMR spectroscopy. All the new salts exhibit desirable physical properties, such as relatively high densities (1.63-1.78 g cm(-3)) and moderate thermal stabilities (T(d) = 130-196 °C for 3-10 and 209-257 °C for 11-15). Theoretical performance calculations (Gaussian 03 and Cheetah 5.0) gave detonation pressures and velocities for the ionic compounds 3-15 in the range of 21.0-30.3 GPa and 7675-9048 m s(-1), respectively, which makes them competitive energetic materials.

1-Nitroamino-1,2,3-triazole (5) was synthesized and its zwitterionic structure was established using single-crystal X-ray diffraction. The calculated detonation properties for 4-nitroamino-1,2,4-triazole (2) (P = 33.4 GPa, vD = 8793 m/s) and 1-nitroamino-1,2,3-triazole (5) (P = 33.0 GPa, vD = 8743 m/s) are comparable with RDX. A new family of energetic salts 7-21 based on either the 1-nitroamino-1,2,3-triazolate or the 4-nitroamino-1,2,4-triazolate anion were prepared and characterized by vibrational spectroscopy (IR), multinuclear NMR spectra, elemental analyses, density, TGA and DSC. The

A tunable and practical synthesis of electrophilic sulfenylating reagents, thiosulfonates and disulfides, from inexpensive and easily available sulfonyl chlorides, has been developed. By appropriate choice of solvents, the reaction of sulfonyl chlorides and tetrabutylammonium iodide gave the target products in good to excellent yields, respectively. These transformations probably proceed through a reducing–coupling pathway.magnified image