The β-lapachone anticancer drug performs efficiently in preventing the growth of cancer cells. Transporting the pharmaceutical compound to its target cell is a hot topic in target-direct treatment. Here, we propose a new kind of drug delivery, Fe and N decorated graphene (Fe-N-Graphene), based on density functional theory, showing high performance in the transportation of β-lapachone anticancer drugs. Results indicate Fe-N-Graphene exhibits high adsorption energies of 1.67–1.73 eV for β-lapachone molecules, which guarantees stability during...