Two-electron CO2 Reduction Reaction Mechanism on Nickel Cobalt Phosphate Surface Doped by Transition Metal: A DFT Study

https://doi.org/10.5614/j.eng.technol.sci.2026.58.2.3

Authors

  • Raka Primipara Graduate Program of Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Bandung, Jalan Ganesa No. 10, Bandung, West Java 40132
  • Dzaki Ahmad Syaifullah Graduate Program of Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Bandung, Jalan Ganesa No. 10, Bandung, West Java 40132 https://orcid.org/0009-0003-6751-740X
  • Muhammad Arkan Nuruzzahran Graduate Program of Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Bandung, Jalan Ganesa No. 10, Bandung, West Java 40132
  • Dyah Puspasari Wijayanti Graduate Program of Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Bandung, Jalan Ganesa No. 10, Bandung, West Java 40132
  • Hamad AlMohamadi Department of Chemical Engineering, Faculty of Engineering, Islamic University of Madinah, Prince Naif Bin Abdulaziz Road, Al Jamiah, Madinah 42351,
  • Nadhratun Naiim Mobarak Department of Chemical Sciences, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, Selangor 43600,
  • Fadjar Fathurrahman Quantum and Nano Technology Research Group, Institut Teknologi Bandung, Jalan Ganesa No. 10, Bandung, West Java 40132
  • Adhitya Gandaryus Saputro Research Centre for Nanoscience and Nanotechnology, Institut Teknologi Bandung, Jalan Ganesa No. 10, Bandung, West Java 40132,
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Abstract

In this study, we explore the activity and selectivity of the CO2 reduction reaction (CO2RR) to CO and HCOOH on pure and transition metal-doped NiCoPO(100) surfaces using density functional theory (DFT) calculations. The novelty of this work lies in demonstrating that substitutional doping with Mn, Fe, and Cu significantly alters the thermodynamic landscape of CO₂RR, particularly in enhancing selectivity toward HCOOH. While CO remains the dominant product on most surfaces, Mn-doped NiCoPO(100) uniquely reverses this trend by reducing the limiting potential for HCOOH formation to a value lower than that for CO production. Furthermore, Mn doping suppresses the competitive hydrogen evolution reaction (HER), steering the reaction pathway more selectively toward formic acid. These findings introduce Mn-doped NiCoPO as a promising and tunable catalyst platform for selective CO₂ to HCOOH conversion, providing valuable insights for designing efficient catalysts for sustainable carbon utilization.

How to Cite

Raka Primipara, Dzaki Ahmad Syaifullah, Muhammad Arkan Nuruzzahran, Dyah Puspasari Wijayanti, Hamad AlMohamadi, Nadhratun Naiim Mobarak, Fadjar Fathurrahman, Adhitya Gandaryus Saputro (2026). Two-electron CO2 Reduction Reaction Mechanism on Nickel Cobalt Phosphate Surface Doped by Transition Metal: A DFT Study. Journal of Engineering and Technological Sciences, Vol. 58 No. 2 (2026): Vol. 58 No. 2 (2026): April, 186-201. https://doi.org/10.5614/j.eng.technol.sci.2026.58.2.3

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References

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Submitted
December 9, 2024
Accepted
November 27, 2025
Published
January 12, 2026

Keywords

  • CO₂ reduction reaction
  • DFT
  • HCOOH selectivity
  • Mn-doping effect
  • nickel cobalt phosphate
  • transition metal doping

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Vol. 58 No. 2 (2026): Vol. 58 No. 2 (2026): April

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Articles

How to Cite

Two-electron CO2 Reduction Reaction Mechanism on Nickel Cobalt Phosphate Surface Doped by Transition Metal: A DFT Study. (2026). Journal of Engineering and Technological Sciences, 58(2), 186-201. https://doi.org/10.5614/j.eng.technol.sci.2026.58.2.3

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