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Electrocatalysis - Basic Concepts, Theoretical Treatments in Electrocatalysis via DFT-Based Simulations

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Encyclopedia of Applied Electrochemistry

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Introduction

Computational modeling in electrocatalysis affords detailed information at the atomic level that cannot be obtained easily from experiments, so greatly helping to rationalize the design of catalytic materials with high activity, low loading, and enhanced durability. In particular, density functional theory (DFT) [1] is used extensively in electrocatalysis because this approach entails far less computational time than do conventional wave-function methods, while offering reliable results. In particular, owing to the recent enormous decrease in the costs of hardware and to the continuing development of algorithms, expectedly there will be a rapid rise in the popularity of employing DFT methods for designing electrocatalysts. Furthermore, such calculations provide substantial insights into electrode reaction mechanisms(e.g., the oxygen reduction reaction (ORR) [2–9], the hydrogen evolution reaction (HER) [10], and the oxidation of alcohols [11, 12]). Reaction mechanisms are...

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Authors and Affiliations

  1. Chemistry Department, Brookhaven National Laboratory, Upton, NY, 11973, USA

    YongMan Choi

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  1. YongMan Choi
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Correspondence to YongMan Choi .

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Editors and Affiliations

  1. Eppstein, Germany

    Gerhard Kreysa

  2. Yokohama National University, Fac. Engineering, Yokohama, Japan

    Ken-ichiro Ota

  3. Case Western Reserve University, Cleveland, OH, USA

    Robert F. Savinell

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Choi, Y. (2014). Electrocatalysis - Basic Concepts, Theoretical Treatments in Electrocatalysis via DFT-Based Simulations. In: Kreysa, G., Ota, Ki., Savinell, R.F. (eds) Encyclopedia of Applied Electrochemistry. Springer, New York, NY. https://doi.org/10.1007/978-1-4419-6996-5_486

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