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Understanding electrocatalysis: from reaction steps to first-principles calculations

Electrocatalysis

Introduction

  1. C. Sánchez,
  2. E. Leiva

Published Online: 15 DEC 2010

DOI: 10.1002/9780470974001.f201003

Handbook of Fuel Cells

Handbook of Fuel Cells

How to Cite

Sánchez, C. and Leiva, E. 2010. Understanding electrocatalysis: from reaction steps to first-principles calculations. Handbook of Fuel Cells. .

Author Information

  1. Universidad Nacional de Córdoba, Unidad de Matemática y Física, Facultad de Ciencias Químicas, INFIQC, Argentina

Publication History

  1. Published Online: 15 DEC 2010

Abstract

In this section, the theoretical basis of some calculation methods that have been applied or may be applied to electrocatalytic systems are discussed. Some relevant examples are analyzed.

Keywords:

  • first-principles calculations;
  • potential energy surfaces;
  • molecular orbitals;
  • density functional calculations