Electric-field controlled capture or release of phosgene molecule on graphene-based materials: First principles calculations

•The TM-graphene is predicted to be applied as a renewable adsorption material for phosgene molecule.•Mn-graphene exhibit super strong adsorption ability to phosgene molecule under the positive electric field.•MD simulation confirms that phosgene molecules escape from the Mn-graphene at 300K under the −0.003 a.u. electric field.•An appropriate additional charge can also help the TM-graphene to capture or release the phosgene molecules effectively.