Computational Studies of Materials for Energy Technology: CO2 Methanation, and Halloysite Carbon-Coating

The models and theories of quantum chemistry are applied in order to study two kinds of materials of interest in the field of energy technology, to understand their behavior and to verify their suitability for possible application. In particular, the effect of single Ru/Fe atom deposition on the CO2 methanation reaction occurring on the Ni(111) surface, and the effect on the band gap produced by carbon atom deposition and carbon cluster accretion on the silicic surface of halloysite, have been investigated by means of the periodic and molecular flavours of density functional theory. In order to accomplish the investigations above two entirely new computer codes were written and are actually maintained: Emphates, implementing a general interface for transition states identification through climbing-image nudged elastic band calculations, and Pathgen, which by using graph theory finds all possible paths between reactant and product for microkinetic analysys.