5. Computational Chemistry Applied to Reactions in Electrocatalysis

  1. Elizabeth Santos1,2 and
  2. Wolfgang Schmickler2
  1. Axel Gross and
  2. Sebastian Schnur

Published Online: 17 OCT 2011

DOI: 10.1002/9780470929421.ch5

Catalysis in Electrochemistry: From Fundamentals to Strategies for Fuel Cell Development

Catalysis in Electrochemistry: From Fundamentals to Strategies for Fuel Cell Development

How to Cite

Gross, A. and Schnur, S. (2011) Computational Chemistry Applied to Reactions in Electrocatalysis, in Catalysis in Electrochemistry: From Fundamentals to Strategies for Fuel Cell Development (eds E. Santos and W. Schmickler), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9780470929421.ch5

Editor Information

  1. 1

    Instituto de Física Enrique Gaviola (IFEG-CONICET), Facultad de Matemática, Astronomía y Física Universidad Nacional de Córdoba, Córdoba, Argentina

  2. 2

    Institute of Theoretical Chemistry, Ulm University, Albert-Einstein-Allee 11, D-89069 Ulm, Germany

Author Information

  1. Institute of Theoretical Chemistry, Ulm University, Albert-Einstein-Allee 11, D-89069 Ulm, Germany

Publication History

  1. Published Online: 17 OCT 2011
  2. Published Print: 8 JUL 2011

Book Series:

  1. Wiley Series on Electrocatalysis and Electrochemistry

Book Series Editors:

  1. Andrzej Wieckowski

ISBN Information

Print ISBN: 9780470406908

Online ISBN: 9780470929421

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Keywords:

  • electrocatalysis;
  • water–metal interface;
  • periodic DFT calculations

Summary

This chapter contains sections titled:

  • Introduction

  • Theoretical Foundations

  • Water–Metal Interface in the Absence of External Fields

  • Water–Metal Interface in the Presence of External Fields and/or Varying Electrode Potentials

  • Conclusions

  • References