Catalysis and Electrocatalysis at Nanoparticle Surfaces by Andrzej Wieckowski, Elena R. Savinova, Constantinos G.

By Andrzej Wieckowski, Elena R. Savinova, Constantinos G. Vayenas

Catalysis and Electrocatalysis at Nanoparticle Surfaces illustrates the newest advancements in electrochemical nanotechnology, heterogeneous catalysis, floor technology, and theoretical modeling. It describes the manipulation, characterization, keep an eye on, and alertness of nanoparticles for better catalytic job and selectivity and offers a number experimental and artificial innovations for paintings in nanoscale floor technology.

Thisis a accomplished resource for actual, floor, and colloid chemists; fabrics scientists; interfacial chemists and electrochemists; electrochemical engineers; theoretical physicists; chemical engineers; and upper-level undergraduate and graduate scholars in those disciplines.

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Modeling the effects of solution, however, presents a major challenge for first-principle methods. A variety of semiempirical models exist that use continuum methods to describe solvation effects directly in the Hamiltonian. Amovilli et al. [76] provide an elegant review of the recent advances of polarizable continuum models. These methods lead to the most efficient analyses of solvent effects. This approach has been used extensively in the area of modeling enzymes and proteins. The difficulty with this approach, however, lies in the empirical description of the solvent cavity.

Adapted from Ref. ) The opposite effect is observed when a surface with a pure Ru overlayer is considered, and the bulk is stepwise enriched with Pt. The CO binding to the Ru overlayer is strengthened with a higher content of Pt in the bulk. In fact, the Ru/ Pt(111) surface is the one that shows the strongest CO binding. A similar effect is also observed when the top layer of a Pt(111) surface is mixed with Ru, leading to a surface alloy. As the Ru content of the surface layer increases, the binding to the Pt surface sites is weakened and to the Ru surface sites is strengthened.

We make use of this ‘‘d-band shift model’’ in the next section. 3 Hydrogen and Carbon Monoxide Adsorption on (Bi)metallic Surfaces Alloy surfaces are of substantial importance in catalysis, such as in the hydrogenation of unsaturated hydrocarbons, Fisher–Tropsch synthesis, steam reforming of methane, and many other processes [41]. In electrocatalysis, they have recently received attention in relation to the development of CO-tolerant fuelcell catalysts [42]. In many of these processes, atomic hydrogen and carbon monoxide are the most important intermediates or poisons; therefore, these two adsorbates have received a great deal of attention in theoretical and computational studies.

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