First-principles investigation of adsorption behaviors of small molecules on penta-graphene

The gas-adsorption behaviors of small molecules CO, H(2)O, H(2)S, NH(3), SO(2), and NO on pristine penta-graphene (PG) were investigated using first-principles calculations to explore their potential for use as advanced gas-sensing materials. Results show that, except for CO, H(2)O, H(2)S, NH(3), and SO(2) are physically adsorbed on the surface of penta-graphene with considerable adsorption energy and moderate charge transfer, while NO is prone to be chemically adsorbed on the surface of penta-graphene. Moreover, the electronic properties of PG can be effectively modified after H(2)O, H(2)S, NH(3), SO(2), and NO are adsorbed, and penta-graphene has potential for using in gas sensors via the charge-transfer mechanism. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (10.1186/s11671-018-2687-y) contains supplementary material, which is available to authorized users.