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Defects in graphene are both a boon and a bane for applications - they caninduce uncontrollable effects but can also provide novel ways to manipulate theproperties of pristine graphene. Nanoporous Graphene, which contains nanoscopicholes, has found impactful applications in sustainability domains, e.g. gasseparation, water filtration membranes and battery technologies. For thisreport, we investigate pore formation in graphene with no defect, one and twomono-vacancies, and two di-vacancies using bespoke Dimensionally RestrictedMolecular Dynamics (DR-MD) designed for the purpose. We show DR-MD to besuperior to free-standing or substrate suspended configurations for simulatingstable defected structures. Applying DR-MD, stable pore configurations areidentified, and their formation mechanisms elucidated. We also investigatedformation mechanisms due to two Stone-Wales 55-77 defects, and the formationenergies of their linearly extended structures, along the zigzag and armchairdirections, and when they are placed in different relative orientations. Thisstudy offers a way to identify stable porous defect structures in graphene andinsights into atomistic pore formation mechanisms for an environmentallyimportant material.

Generating Nanoporous Graphene from Point and Stone-Wales Defects: A Study with Dimensionally Restricted Molecular Dynamics (DR-MD)