Reactivity of Bimetallic Systems Studied from First Principles |
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Authors: | Axel Groß |
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Affiliation: | 1. Abteilung Theoretische Chemie, Universit?t Ulm, 89069, Ulm, Germany
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Abstract: | Bimetallic systems are of special interest in the field of heterogeneous catalysis since they offer the possibility to tailor
the reactivity by preparing specific surface compositions and structures. The reactivity of bimetallic substrates is governed
by an interplay of electronic and geometric effects which are hard to disentangle experimentally. It will be shown that electronic
structure calculations allow to identify the microscopic factors underlying the reactivity of bimetallic systems. Recent first-principles
investigations of the reactivity of bimetallic systems will be presented and the general principles that can be derived from
these studies will be discussed. |
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Keywords: | electronic structure calculations heterogeneous catalysis electrocatalysis chemisorption bimetallic surfaces |
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