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

Raka Primipara; Dzaki Ahmad Syaifullah; Muhammad Arkan Nuruzzahran; Dyah Puspasari Wijayanti; Hamad AlMohamadi; Nadhratun Naiim Mobarak; Fadjar Fathurrahman; Adhitya Gandaryus Saputro

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

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

Published: 2026-01-01 | DOI: 10.5614/j.eng.technol.sci.2026.58.2.3 | Vol 58, Issue 2 (2026)

Authors

Raka Primipara

OpenAlex: A5122809481

Dzaki Ahmad Syaifullah

OpenAlex: A5093943622

Muhammad Arkan Nuruzzahran

OpenAlex: A5093943619

Dyah Puspasari Wijayanti

OpenAlex: A5115958833

Hamad AlMohamadi

ORCID: 0000-0002-9993-3251 · OpenAlex: A5004700064

Nadhratun Naiim Mobarak

ORCID: 0000-0002-0636-3473 · OpenAlex: A5073285582

Fadjar Fathurrahman

ORCID: 0000-0001-9100-3087 · OpenAlex: A5082690805

Adhitya Gandaryus Saputro

OpenAlex: A5114446907

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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.

Keywords

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

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Topics

CO2 Reduction Techniques and Catalysts Primary

0.71

Renewable Energy, Sustainability and the Environment › Energy › Physical Sciences

Catalysts for Methane Reforming

0.15

Carbon dioxide utilization in catalysis

0.12

Semantic Profile AI-classified research signals

Core Domains

Catalysis 0.72

level 2

Density functional theory 0.71

level 2

Hydrogen 0.52

level 2

Secondary Topics

Nickel 0.52 Cobalt 0.50 Materials science 0.50 Inorganic chemistry 0.49 Doping 0.47 Formic acid 0.43 Chemistry 0.39 Work (physics) 0.39 Chemical engineering 0.35 Reduction (mathematics) 0.29 Physical chemistry 0.28 Redox 0.26 Photochemistry 0.26 Carbon dioxide 0.26 Carbon nanotube 0.26

Institution Network

Bandung Institute of Technology ID
Raka Primipara · Dzaki Ahmad Syaifullah · Muhammad Arkan Nuruzzahran · Dyah Puspasari Wijayanti · Fadjar Fathurrahman · Adhitya Gandaryus Saputro
Islamic University of Madinah SA
Hamad AlMohamadi
National University of Malaysia MY
Nadhratun Naiim Mobarak

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