In-silico Design of Disordered Nanomaterials for Electrocatalysis

SNIC 2018/3-116


SNAC Medium

Principal Investigator:

Eduardo Gracia


UmeƄ universitet

Start Date:


End Date:


Primary Classification:

21001: Nano-technology

Secondary Classification:

10304: Condensed Matter Physics




Electrochemical energy conversion technologies are regarded as an excellent pathways to achieve clean, efficient and sustainable energy production, where specifically, oxygen electrocatalyst is of high importance for its occurrence in fuel cells, lithium-air batteries, and water splitting, among others. Unfortunately, besides the latest advanced in nanotechnology, expensive noble metal alloys are still the preferred catalyst for such reactions. However, in recent years, the production of disordered materials have opened an alternative approach to design electrocatalysts, where the presence of defects significantly modify the interaction with their surroundings transforming inactive materials into efficient electrocatalyst. Recently, our group developed a microwave-assisted synthesis process suitable to produce electrocatalysts with unique atomic configuration and distinctive elemental composition not observed in conventional alloys. These disordered electrocatalysts exhibit excellent catalytic activity towards oxygen evolution and oxygen reduction. Unfortunately, disordered and non-stoichiometric nanomaterials exhibit complex elemental composition and defective crystal structure which make them susceptible to corrosion, atom migration, and ultimately poor electron conductivity. All these issues difficult the electrocatalyst design making necessary the use of computational tools to understand and properly engineer the electrocatalyst. The purpose is of this project is to investigate the electronic and catalytic properties of disordered and non-stoichiometric nanomaterials by means of density functional theory.