Advances in Theoretical Studies on Solid Catalysts for Renewable Energy Production

Abstract

This chapter presents a brief review of the recent applications of the quantum chemical calculations in the catalysis for renewable energy production. In this, an introductory vision about the use of ab initio calculations in the field of the renewable energies is presented. It is worth mentioning that the quantum chemistry field is an extensive area with many methodologies and theoretical approaches; therefore, to shed some light on the application of this area on the catalysis for renewable energy production, the chapter is divide into two sections according to the employed theoretical approximation, that is, the cluster model approach and the periodic approach. The first section describes the cluster model approximation, followed by a discussion of recent works in hydrogen storage, biodiesel and methanol conversion fields, and the second section describes the basic principles of the periodic approximation, basis set used in this approximation, and illustrative examples in the catalysts for biodiesel production; reforming of methane and hydrogen storage are presented at the end of this section.