Catalyst design guidelines

Fernandez JL, Walsh DA, Bard AJ. 2005b. Thermodynamic guidelines for the design of bimetallic catalysts for oxygen electroreduction and rapid screening by scanning electrochemical microscopy. M-Co (M Pd, Ag, Au). J Am Chem Soc 127 357-365. 

Wang YX, Balbuena PB. 2005a. Design of oxygen reduction bimetallic catalysts Ab-initio-derived thermodynamic guidelines. J Phys Chem B 109 18902-18906. 

In this chapter, we will mainly address the vital topics in theoretical membrane research. Specifically, we will consider aqueous-based proton conductors. Our discussion of efforts in catalyst layer modeling will be relatively brief. Several detailed accounts of the state of the art in catalyst layer research have appeared recently. We will only recapitulate the major guidelines of catalyst layer design and performance optimization and discuss in some detail the role of the ionomer as a proton-supplying network in catalyst layers with a conventional design. 

Schreiner[1,114,125] guidelines for (thio)urea catalyst structure design, DA reactions and 1,3-dipolar cycloadditions ("catalytic amount" 1 mol% 12)... 

To meet the demand for low-sulfur gas oil, guidelines for the design of new catalysts for such extensive desulfurization while maintaining product quality and minimizing the increase in costs to refineries are urgently needed. 

Technical constraints are often imposed on the design of the monolith geometry by the extrusion process, as well as by the mechanical properties of the extrudate the specific SCR application (e g., high-dust vs. low-dust) is also crucial for the definition of the catalyst geometrical features. Here, attention is paid to the influence that the monolith parameters (wall thickness, channel size, channel shape) have on both DeNOx reaction and SO2 oxidation in order to advance guidelines for optimization of the catalyst geometry. 

An important example of this kind is a contribution of cracking processes to partial oxidation of propane and higher hydrocarbons. In particular, in the case of catalytic propane ODH, the formation of lower hydrocarbons—first of all ethylene and methane—can substantially reduce propylene selectivity. The analysis of possible homogeneous and heterogeneous pathways of C-C bond breaking can provide valuable guidelines for further improvement of catalyst formulation and/or overall process design. 

Such steric interactions in the transition state, that serve as selectivity criteria in these inner phase reactions, also contribute to the highly structural recognition in enzyme-catalyzed reactions. The understanding of these interactions provides valuable guidelines for the rational design of novel highly selective catalysts in the future. 

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