Density functional calculations have been performed within the QM/MM approach to investigate the permeability and selectivity of N-passivated nanoporous graphene towards chromate and arsenate removal from water. The passage of three target molecules namely water, arsenate and chromate from the four different sized nanoporous sheet has been elucidated in detail by treating the porous area of the sheet within the formalism of DFT, while molecular mechanics has been applied to the remaining sheet. The selectivity of the nanoporous sheet towards the passage of target molecules has been measured in terms of their diffusion energy barrier. (C) 2017 Elsevier B.V. All rights reserved.