Understanding electrocatalysis: from reaction steps to first-principles calculations
Published Online: 15 DEC 2010
Copyright © John Wiley & Sons, Ltd. All rights reserved.
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. .
- Published Online: 15 DEC 2010
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.
- first-principles calculations;
- potential energy surfaces;
- molecular orbitals;
- density functional calculations