Design and analysis of carbon-based nanomaterials for removal of environmental contaminants

In this chapter, we review our first principles density functional study for clarifying adsorption effects of polluting or toxic gas molecules on stabilities and electronic properties of B-doped and N-doped bilayer graphenes. The chapter mainly consists of two parts: In the former part, we report stabilities and electronic properties regarding substitutional doping of B and N atoms into bilayer graphene and discuss how the stacking patterns as well as the substitution sites affect the stabilities and the electronic properties of the bilayer graphene. In the latter part, we report adsorption effects of several polluting gas molecules (CO, CO ₂ , NO, and NO ₂ ) on B-doped and N-doped bilayer graphenes and discuss the possibility for the sensing device materials to detect environmental polluting gases.