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A continuous process for nitrate and nitrite abatement from drinking water by catalytic hydrogenation has been developed in our lab. We describe the experimental process development procedure, and support it with semiempirical quantum chemical methods. Comparisons of activated carbon (ACC) and silica glass fiber (GFC) cloths as supports for mono‐ and bimetallic Pd‐Cu catalysts show the former to be 45‐fold and 15‐fold more active for nitrite and nitrate hydrogenation, respectively, than the latter. Catalysts prepared by selective deposition of Cu on Pd/ACC led to better activity for nitrate hydrogenation than catalysts prepared by co‐impregnation or ion exchange methods. The optimal Cu:Pd atomic ratio was found to be 1:2. The computational results show the following: (i) The dispersion of Pd catalysts supported on ACC is much higher than that on GFC due to the larger surface area and higher density of adsorption sites, and that accounts for the higher activity of PdCu/ACC; (ii) Nanosized Pd particles supported on ACC have a semispherical shape and possess preferentially close‐packed triangular surfaces, while Pd/GFC particles are extended in the direction parallel to the support surface and show both fcc (100) and (111) planes; (iii) The interaction of Cu atoms with both supports is stronger than that of Pd; adsorbed Cu atoms show a greater ability to form monometallic than bimetallic bonds and that should result in poor mixing of the metal upon co‐impregnation, as was observed experimentally; (iv) Cu atoms in bimetallic PdCu particles admit a significant positive charge; the experimentally measured solubility of metal atoms correlates with their calculated charges. The best catalyst (2 wt%Pd‐0.6 wt%Cu/ACC) was employed in a novel continuous flow reactor for nitrate hydrogenation in distilled and tap water. The advantages of the reactor investigated over a conventional packed bed reactor are discussed, suggesting a potential for further process intensification.

A novel flow reactor packed with a fibrous catalytic cloth is proposed to carry out a gas-liquid reaction. Radial flow and separation of the transport of the gaseous reactant and the reaction are the main features of the new design. An activated carbon cloth supported 2 wt % Pd-0.6 wt % Cu bimetallic catalyst installed in the reactor was applied for the water-phase nitrate hydrogenation, showing selectivity up to 84% toward nitrogen at a nitrate conversion of up to 93%. The reactor performance has been evaluated using the diagnostic criteria associated with varying the hydrogen pressure, liquid flow rate, and catalyst loading in the reactor; it was described by a simplistic model, assuming one-dimensional, plug-flow, and steady-state operation. The significance of mass-transfer effects on the reactor performance has been analyzed. The results obtained indicate that the reactor investigated has a high potential for further development and scale-up.