Electronic and Optical Properties of Cs₂PtCl₆ and Rb₂PtCl₆ Double Perovskites for Photocatalytic Hydrogen Production
Mouad BEN-NANA, Abderrahman ABBASSI, Benachir ELHADADI
Abstract. Water splitting has become the cornerstone of hydrogen production and thus the fundamental process for all clean energy systems. While pure Platinum (Pt) exhibits a high potential for integration into catalytic technologies, the design of efficient, stable, and low cost catalysts remains the major challenge. Alloying Pt or developing new alternative represent a promising pathway toward more sustainable catalysts. In this context, non-toxic halide double perovskites have established as effective materials for energy conversion thanks to their structural stability and tunable optoelectronic charactrestics. The optoelectronic properties of Cs₂PtCl6 and Rb₂PtCl6 were investigated using Density Functional Theory (DFT). The predicted band gaps suggest high light absorption in the visible region, indicating the suitability of the studied compounds for solar-driven water-splitting processes. Additionally, replacing Cs⁺ with Rb⁺ improves charge carrier separation through local lattice distortion and reduces the band gap. These findings show that Cs₂PtCl6 and Rb₂PtCl6 are stable, non-toxic, and tunable choices for photocatalytic hydrogen production and broader energy-harvesting applications.
Keywords
Hydrogen Production, Hydrogen Evolution Reaction (HER), Lead-Free Perovskites, Density Functional Theory (DFT), Eco-Friendly Materials
Published online 4/25/2026, 7 pages
Copyright © 2026 by the author(s)
Published under license by Materials Research Forum LLC., Millersville PA, USA
Citation: Mouad BEN-NANA, Abderrahman ABBASSI, Benachir ELHADADI, Electronic and Optical Properties of Cs₂PtCl₆ and Rb₂PtCl₆ Double Perovskites for Photocatalytic Hydrogen Production, Materials Research Proceedings, Vol. 64, pp 632-638, 2026
DOI: https://doi.org/10.21741/9781644904091-79
The article was published as article 79 of the book Energy Futures
Content from this work may be used under the terms of the Creative Commons Attribution 3.0 license. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
References
[1] J. G. Love et al., Sustain. Energy Fuels, vol. 6, no. 17, pp. 4008–4023, 2022, https://doi.org/10.1039/D2SE00923D
[2] A. M. Abdalla et al., Energy Convers. Manag., vol. 165, pp. 602–627, 2018, doi: https://doi.org/10.1016/j.enconman.2018.03.088
[3] M. S. Hossian, M. M. H. Babu, A. Kabir, A. Azzouz Rached, and M. I. Kholil, Mater. Adv., vol. 6, no. 15, pp. 5221–5231, 2025, https://doi.org/10.1039/D5MA00043B
[4] D. Zhang et al., Nat. Energy, vol. 8, no. 6, 2023, https://doi.org/10.1038/s41560-023-01240-9
[5] M. Ben-nana et al., Chem. Phys., vol. 600, p. 112920, 2026, https://doi.org/10.1016/j.chemphys.2025.112920
[6] Y.-F. Xu et al., J. Am. Chem. Soc., vol. 139, no. 16, pp. 5660–5663, Apr. 2017, https://doi.org/10.1021/jacs.7b00489
[7] L. N. Quan et al., Chem. Rev., vol. 119, no. 12, pp. 7444–7477, Jun. 2019, https://doi.org/10.1021/acs.chemrev.9b00107
[8] K. Sim et al., Appl. Phys. Rev., vol. 6, no. 3, p. 31402, Jul. 2019, https://doi.org/10.1063/1.5098871
[9] A. Kojima et al., J. Am. Chem. Soc., vol. 131, no. 17, pp. 6050–6051, May 2009, https://doi.org/10.1021/ja809598r
[10] M. R. Jani et al., Superlattices Microstruct., vol. 146, p. 106652, 2020, doi: https://doi.org/10.1016/j.spmi.2020.106652
[11] M. Ben-Nana et al., 2025 International Conference on Circuit, Systems and Communication (ICCSC), 2025, pp. 1–7, https://doi.org/10.1109/ICCSC66714.2025.11135120
[12] D. Wu et al., J. Phys. Chem. Lett., vol. 12, no. 21, pp. 5110–5114, Jun. 2021, https://doi.org/10.1021/acs.jpclett.1c01128
[13] N. Sakai et al., J. Am. Chem. Soc., vol. 139, no. 17, pp. 6030–6033, May 2017, https://doi.org/10.1021/jacs.6b13258
[14] B. V. F. Study et al., vol. 140132, pp. 2–6, 2018, https://doi.org/10.1063/1.5033307
[15] F. T. and L. D. M. WIEN2k: An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties.,” Vienna Univ. Technol., 2001.
[16] G. Kadim et al., Phys. Scr., vol. 96, no. 4, p. 45804, 2021, https://doi.org/10.1088/1402-4896/abe00d
[17] F. Tran and P. Blaha, Phys. Rev. Lett., vol. 102, no. 22, p. 226401, Jun. 2009, https://doi.org/10.1103/PhysRevLett.102.226401
[18] L. Hnamteet al., vol. 10, no. 3, pp. 39–44, 2018, https://doi.org/10.9790/4861-1003023944
[19] A. Klein, Thin Solid Films, vol. 520, no. 10, pp. 3721–3728, 2012, https://doi.org/10.1016/j.tsf.2011.10.055
[20] H. M. Chen et al., Chem. Soc. Rev., vol. 41, no. 17, pp. 5654–5671, 2012, https://doi.org/10.1039/C2CS35019J
[21] H. H. Hegazy et al., J. Mater. Res. Technol., vol. 19, pp. 1271–1281, 2022, https://doi.org/10.1016/j.jmrt.2022.05.082
[22] R. Sa et al., Chem. Phys. Lett., vol. 754, p. 137538, 2020, https://doi.org/10.1016/j.cplett.2020.137538
[23] Q. Mahmood et al., J. Phys. Chem. Solids, vol. 148, p. 109665, 2021, https://doi.org/10.1016/j.jpcs.2020.109665
