Theoretical investigation of electrochemical behavior of DTPA and its interfacial synergy with defected graphene toward photocatalytic applications.

30 The values reveal a clear trend: adsorption on pristine graphene is the weakest, reflecting the relatively inert nature of the ideal sp 2 lattice, which primarily interacts through weak van der Waals forces. 31–33 The Stone–Wales defect leads to the highest adsorption energy, as the local strain and electronic redistribution create more favorable interaction sites. 34,35 The single-vacancy defect also enhances binding compared to pristine graphene, although its adsorption energy is slightly lower than that of the SW defect.

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