Modeling and numerical solution of electrical properties at TiO₂/HClO₄ electrochemical interfaces using parallel computing on CPU and GPU with Python and CUDA C++
DOI:
https://doi.org/10.33414/rtyc.56.86-98.2026Keywords:
Python, CUDA C , minimax optimization, electrical propertiesAbstract
In this study, Python and CUDA C++ code were developed for the numerical determination of electrical properties in electrochemical systems based on TiO2/HClO4. The implemented model integrates the Mott-Schottky, Helmholtz, and Gouy-Chapman approaches using a fitting function designed to describe the semiconductor/electrolyte interface. The Python version was designed for CPU execution using multiprocessing, while the CUDA C++ implementation significantly accelerated calculations through GPU parallelization. The resulting fittings showed high accuracy considering both numerical and instrumental errors, allowing the determination of parameters such as donor concentration (ND), band gap potential (Ufb), electrolyte ionic concentration (C0), reference potential (Uz), Helmholtz plane length (xH), and molarity (M0), consistent with values reported in the literature. The results validate the robustness and versatility of the proposed methodology.
Downloads
References
Acevedo-Peña, P.; Vázquez, G.; Laverde, D.; Pedraza-Rosas, J. E. y González, I. (2009). “Propiedades semiconductoras de películas anódicas de Ti: influencia de las transformaciones estructurales”. Revista Latinoamericana de Metalurgia y Materiales, 30 (N°2), 201-209.
Aghajani, Z. and Hosseinpour‑Mashkani, S. M. (2020). Design novel Ce(MoO4)2@TiO2 n–n heterostructures: enhancement photodegradation of toxic dyes. Journal of Materials Science: Materials in Electronics, 31, 6593–6606. https://doi.org/10.1007/s10854-020-03215-y
Aikaterini, G.M. and Mamas I. P. (2006). Development and study of anodic Ti/TiO2 electrodes and their potential use as impedimetric immunosensors. Electrochimica Acta, 51(17), 3537–3542. https://doi.org/10.1016/j.electacta.2005.10.009
Azumi, K. and Seo, M. (2001). “Changes in electrochemical properties of the anodic oxide film formed on titanium during potential sweep”. Corrosion Science, 43 (N°3), 533-546. https://doi.org/10.1016/S0010-938X(00)00105-0
Beranek, B. (2011). (Photo)electrochemical Methods for the Determination of the Band Edge Positions of TiO2-Based Nanomaterials. Advances in Physical Chemistry, 2011, 1-20. https://doi.org/10.1155/2011/786759
Décima, S.; Díaz, E. N.; Fuentes, A. S. y Filippin, F. A. (2022). “Propiedades semiconductoras del óxido de Ti sobre sustratos vidrio/Ti y chapa de Ti en contacto con una solución de 0,5 M de HClO4”. Revista Tecnología y Ciencia, (45), 14–30. https://doi.org/10.33414/rtyc.45.14-30.2022
Filippin, F. A.; Fasoli, H. J.; Fuentes, S.; Ortega, R. y Díaz, N. (2022). “Características eléctricas de la interfase óxido de titanio/solución ácida”. Avances en Energías Renovables y Medio Ambiente, 26, 275-282. http://sedici.unlp.edu.ar/handle/10915/154166
Filippin, F. A. y Fasoli, H. J. (2021). “Sistemas fotofísico y fotoquímico con semiconductores para la conversión de energía solar. Una actualización”. Anales AFA, 32 (N° 1), 22-31.
Filippin, F. A.; Santos E. y Avalle, L. B. (2017). “Evaluación de las propiedades semiconductoras de la película de óxido de titanio sobre el sustrato vidrio/Ti/TiO2 en una solución ácida diluida”. Anales AFA, 28 (N°2), 45-49.
Fonseca, C.; Boudin, S. and Belo, M. C. (1994). “Characterisation of titanium passivation films by in situ ac impedance measurements and XPS analysis.” Journal of Electroanalytical Chemistry, 379 (N°1-2), 173-180. https://doi.org/10.1016/0022-0728(94)87136-1
Gomez Sanchez, A. y Duffó, G. S. (2007). Estudio de films anódicos de TiO2 mediante espectroscopia de impedancia electroquímica. Congreso SAM/CONAMET, UTN San Nicolás. San Nicolás, Buenos Aires, Argentina.
Hankin, A.; Bedoya-Lora, F. E.; Alexander, J. C.; Regoutz, A. and Kelsall, G. H. (2019). Flat band potential determination: avoiding the pitfalls. Journal of Materials Chemistry A, 7, 26162-26176. https://doi.org/10.1039/c9ta09569a
Hurlen, T. and Hornkjøl, S. (1991). “Anodic growth of passive films on titanium”. Electrochimica Acta, 36 (N°1), 189-195. https://doi.org/10.1016/0013-4686(91)85200-Q
Kirk, D. B. & Hwu, W.-M. W. (2017). Programming Massively Parallel Processors: A Hands-on Approach (3rd ed.). Morgan Kaufmann Publishers Inc. San Francisco, CA, United States.
Kuhlman, D. (2012). A Python Book: Beginning Python, Advanced Python, and Python Exercises. Disponible en https://web.archive.org/web/20120623165941/http://cutter.rexx.com/~dkuhlman/python_book_01.html.
Metrohm Autolab BV (2023). User Manual Software NOVA 2.1.7. Utrecht, The Netherlands.
Parrado Duque, A.; Osma Pinto, G. A. y Ordóñez Plata, G. (2018). “Instalación de un sistema fotovoltaico en el edificio de ingeniería eléctrica de la universidad industrial de Santander”. Revista Colombiana de Tecnologías de Avanzada, 1 (N° 33), 150-154.
Patel, M. Y.; Mortelliti, M. J. and Dempsey, J. L. (2022). A Compendium and Meta-Analysis of Flatband Potentials for TiO2, ZnO, and SnO2 Semiconductors in Aqueous Media. Chemical Physics Reviews., 3(1), 011303. https://doi.org/10.1063/5.0063170
Radecka, M.; Rekas, M., Trenczek-Zajac, A. and Zakrzewska, K. (2008). Importance of the band gap energy and flat band potential for application of modified TiO2 photoanodes in water photolysis. Journal of Power Sources, 181(1), 46–55. https://doi.org/10.1016/j.jpowsour.2007.10.082
Sadhu, S. and Poddar, P. (2013). Growth of oriented single crystalline La-doped TiO2 nanorod arrays electrode and investigation of optoelectronic properties for enhanced photoelectrochemical activity. RSC Advances, 3(26), 10363-10369. https://doi.org/10.1039/c3ra40746b
Schmidt, A. M.; Azambuja, D. S. and Martini, E. M. A. (2006). “Semiconductive properties of titanium anodic oxide films in McIlvaine buffer solution”. Corrosion Science, 48 (N°10), 2901-2912. https://doi.org/10.1016/j.corsci.2005.10.013
Serna, L. A. (2020). “España y el reto de la transición energética”. Política Exterior, 34 (N° 194), 126-135. https://www.politicaexterior.com/articulo/espana-reto-la-transicion-energetica/
Shin-Ichi, T.; Fukushima, Y.; Nakamura, I.; Tanaki, T. and Jerkiewicz, G. (2013). “Preparation and Characterization of Microporous Layers on Titanium by Anodization in Sulfuric Acid with and without Hydrogen Charging”. ACS Applied Materials & Interfaces, 5 (N°8), 3340- 3347. https://doi.org/10.1021/am400398d
Published
How to Cite
Issue
Section
License
Copyright (c) 2026 Santiago Décima, Francisco Ángel Filippin, Maria Cecilia del Mar Rodriguez
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
