abstract
Triazoles are well-known organic corrosion inhibitors of copper. 1H-1,2,3-Triazole and 1,2,4-triazole, two very simple molecules with the only difference being the positions of the nitrogen atoms in the triazole ring, were studied in this work as corrosion inhibitors of copper in 50 mM NaCl solution using a set of electrochemical and analytical techniques. The results of electrochemical tests indicate that 1H-1,2,3-triazole exhibited superior inhibitor properties but could not suppress anodic copper dissolution at moderate anodic potentials (> +300 mV SCE), while 1,2,4-triazole, although it exhibited higher anodic currents, suppressed anodic copper dissolution at very anodic potentials. Density functional theory calculations were also performed to interpret the measured data and trends observed in the electrochemical studies. The computational studies considered either the inhibitors isolated in the gaseous phase or adsorbed onto Cu(111) surface models. From the calculations, the mechanisms of the inhibitive effects of both triazoles were established and plausible mechanisms of formation of the protective films on the Cu surface were proposed. The results of this study hold positive implications for research in the areas of catalysis, and copper content control in water purification systems.
keywords
AUGMENTED-WAVE METHOD; MOLECULAR-STRUCTURE; HYDROCHLORIC-ACID; BENZOTRIAZOLE SOLUTIONS; ANODIC-DISSOLUTION; QUANTUM-CHEMISTRY; DOPED GRAPHENE; SURFACES ROLE; BASIS-SET; ADSORPTION
subject category
Chemistry; Physics
authors
Ofoegbu, SU; Galvao, TLP; Gomes, JRB; Tedim, J; Nogueira, HIS; Ferreira, MGS; Zheludkevich, ML
our authors
Helena Isabel Seguro Nogueira
Assistant Professor with Aggregation
João Tedim
Associate Professor
José R. B. Gomes
Principal Researcher
Mário Guerreiro Silva Ferreira
Retired Professor
Mikhail Zheludkevich
Invited Principal Researcher
Stanley Udochukwu Ofoegbu
Collaborator
Tiago Luís Pereira Galvão
Assistant ProfessorGroups
G1 - Porous Materials and Nanosystems
G3 - Electrochemical Materials, Interfaces and Coatings
G6 - Virtual Materials and Artificial Intelligence
acknowledgements
S. U. Ofoegbu acknowledges Fundacao para a Ciencia e a Tecnologia (FCT) Portugal for a doctoral grant (SFRH/BD/75167/2010). JT thanks FCT for the researcher grant IF/00347/2013. The computer calculations were performed in the framework of the project 3599-Promover a Producao Cientifica e Desenvolvimento Tecnologico e a Constituicao de Redes Tematicas (3599-PPCDT) e comparticipado pelo Fundo Comunitario Europeu FEDER (PTDC/QEQ-QFI/4719/2014). This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, POCI-01-0145-FEDER-007679 (FCT Ref. UID /CTM /50011/2013), financed by national funds through the FCT/MEC and when appropriate co-financed by FEDER under the PT2020 Partnership Agreement.