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The DFT modeling closed-loop and open-loop structure of carboxyl-defective g-C3N4 at N vacancy point defect site (gray, blue, pink and red spheres: C, N, Cu and O, respectively). (a) Original closed-loop configuration and (b) unsubstantiated structure after evolution with (c) 2D in-plane top view structure; (d) original open-loop configuration and (e) rational structure after evolution with (f) corresponding total density of states.
