• Density functional theory (DFT); Graphene; Phospho

Two dimensional nanomaterials are attracting increasing attention as solid state sensors due to their physical and chemical properties. One important possibility is offered by graphene. However it is well-known that the graphene suffer of low chemical reactivity and several works have investigated the possibility to improve its performance in detecting CO2 molecules mainly by site modification of graphene surface, introducing defects, vacancies or impurities.
In this thesis we studied, by means of Density Functional Theory (DFT), the effects of corrugation of graphene surface on its chemical reactivity and then we have addressed the chemical reactivity of phosphorene where corrugation is more pronounced than in graphene. I predicted and analyzed the occurrence of chemisorption process on both substrates. We have shown that corrugation have an important role in tailoring (enhancing) adsorption capabilities, but also the modification induced in the substrate by the chemisorption process is a relevant feature for the strength of adsorption.