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

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RSC Adv., 2026, 16,28167-28181DOI: 10.1039/D6RA02766K, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Chinh Dung Trinh, Thi Long Do, Tam Van Nguyen, Ngan Nguyen Le, Duong Nguyen NguyenT…

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

* Corresponding authors

a Laboratory of Advanced Materials Chemistry, Institute for Advanced Study in Technology, Ton Duc Thang University, Ho Chi Minh City, Vietnam

b Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam

c Faculty of Chemical Engineering, Industrial University of Ho Chi Minh City, Ho Chi Minh City, Vietnam

d Institute of Advanced Technology and Artificial Intelligence, Hung Vuong University of Ho Chi Minh City, Vietnam

e Institute of Applied Science and Technology, Van Lang School of Technology, Van Lang University, Ho Chi Minh City, Vietnam
E-mail: [email protected]
Tel: +84 798 740 848

f Faculty of Applied Technology, Van Lang School of Technology, Van Lang University, Ho Chi Minh City, Vietnam

Abstract

A comprehensive density functional theory (DFT) investigation is performed to elucidate the electrochemical behavior of diethylenetriaminepentaacetic acid (DTPA) and its interaction with defected graphene for photocatalytic applications. The calculations reveal that DTPA adopts a folded conformation stabilized by intramolecular hydrogen bonds. Upon oxidation, the molecule undergoes progressive hydrogen-bond weakening followed by C–C bond cleavage at higher charge states, whereas reduction induces a non-linear reorganization of the hydrogen-bond network without covalent bond breaking. Protonation and deprotonation substantially narrow the HOMO–LUMO gap, enabling visible-light photoactivity. Adsorption studies on graphene show that defect engineering, particularly the Stone–Wales defect, significantly enhances binding. A photocatalytic mechanism is proposed wherein DTPA serves as the hole source for water oxidation and defected graphene as the electron sink for oxygen reduction, providing a rational foundation for molecular–carbon hybrid photocatalysts.