Material properties and process modeling with density functional theory (DFT) is an accurate method to facilitate the study and the design of materials computationally for the development of different electrochemical technologies such as fuel cells, solar cells, and batteries, among others, mainly to achieve alternative ways for energy conversion and storage. Considering the relevance of DFT in the development of these alternative technologies for energy generation and storage, in this chapter, the application of DFT to study catalytic alloys and their reactivity processes to develop polymer membrane fuel cells (PEMFCs) is presented. In this sense, firstly, a brief review of the application of DFT to develop catalysts for PEMFCs and the relation with the concept of chemical descriptors is presented. Secondly, the main chemical descriptors for this task are presented and discussed. Finally, a summary of the main findings of the modeling with DFT and chemical descriptors approach of catalytic alloys for PEMFCs is presented and analyzed.
Part of the book: Density Functional Theory