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a b s t r a c tWe present density functional theory (DFT) calculations for CO hydrogenation on different transition metal surfaces. Based on the calculations, trends are established over the different monometallic surfaces, and scaling relations of adsorbates and transition states that link their energies to only two descriptors, the carbon oxygen binding energies, are constructed. A micro-kinetic model of CO hydrogenation is developed and a volcano-shaped relation based on the two descriptors is obtained for methanol synthesis. A large number of bimetallic alloys with respect to the two descriptors are screened, and CuNi alloys of different surface composition are identified as potential candidates. These alloys, proposed by the theoretical predictions, are prepared using an incipient wetness impregnation method and tested in a highpressure fixed-bed reactor at 100 bar and 250-300°C. The activity based on surface area of the active material is comparable to that of the industrially used Cu/ZnO/Al 2 O 3 catalyst. We employ a range of characterization tools such as inductively coupled plasma optical emission spectroscopy (ICP-OES) analysis, in situ X-ray diffraction (XRD) and in situ transmission electron microscope (TEM) to identify the structure of the catalysts.

Catalytic elimination of environmental pollutants, such as nitrogen oxides, carbon monoxide, sulfur compounds, chlorinated and other organic compounds, and soot emitted from stationary or mobile sourcesBasic understanding of catalysts used in environmental pollution abatement, especially as applied to industrial processesAll aspects of preparation, characterization, activation, deactivation and regeneration of novel and commercially applicable environmental catalystsNew catalytic routes and processes for the production of clean energy, such as in hydrogen generation via catalytic fuel processing; and new catalysts and electrocatalysts for fuel cellsCatalytic reactions in which wastes are converted to useful productsClean manufacturing replacing toxic chemicals with environmentally friendly catalystsScientific aspects of photocatalytic processes and basic understanding of photocatalysts as applied to environmental problemsNew catalytic combustion technologies and catalystsNew catalytic non-enzymatic transformations of biomass components The journal will accept original Research Papers, Reviews and Letters to the Editor. Papers dealing with reactions and processes aimed at the production of commercial products and the remaining aspect of catalysis should be directed to Applied Catalysis A: General. Enzymatic papers should be directed to Journal of Molecular Catalysis B.

Unprecedented insight into the carbonylation of dimethyl ether over Mordenite is provided through the identification of ketene (CH2CO) as a reaction intermediate. The formation of ketene is predicted by detailed DFT calculations and verified experimentally by the observation of doubly deuterated acetic acid (CH2DCOOD), when D2O is introduced in the feed during the carbonylation reaction.

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