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Peer-reviewedCC BY 4.0Catalysts

Ni5 Nanoclusters on a Cu(111) Surface: A DFT Study of Selective CO2 Electroreduction

  • Moteb Alotaibi1
  • Sarah Alsubaie2
  • Fatimah Alhawiti3
  1. 1Department of Physics, College of Science and Humanities in Al-Kharj, Prince Sattam bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia
  2. 2Department of Physics, Khurma University College, Taif University, Taif 21944, Saudi Arabia
  3. 3Department of Physics, University College of Taraba, Taif University, Taraba 21944, Saudi Arabia
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Abstract

The electrochemical reduction of carbon dioxide (CO2) to value-added chemicals offers a promising approach for mitigating climate change and achieving carbon neutrality; however, the advancement of highly active and selective catalysts is still a vital challenge. Herein, we present a density functional theory (DFT) study, within the generalized gradient approximation (GGA), of Ni5 nanoclusters deposited on a Cu(111) surface for CO2 electroreduction, aiming to identify the structural and electronic characteristics that govern the stability of the reaction intermediates. The electronic structure is further analyzed with the HSE06 hybrid functional. Our results show that the Ni5 clusters reveal weak adsorption of CO2, while its intermediates show strong adsorption to the Ni5 clusters, with the free-energy analysis revealing a thermodynamic preference for CO over HCOOH. Ni5 deposition stabilizes the *COOH intermediate by approximately 0.4 eV and reduces the thermodynamic preference for the competing hydrogen evolution reaction (HER), although HER remains a competing pathway. Furthermore, Ni–Cu interfacial hybridization modulates the electronic structure of the Ni5 cluster and favors the *COOH-mediated pathway to CO. The mechanistic insights presented in this study highlight the potential of supported Ni clusters for tailoring the intermediates of CO2 reduction.

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Cite

BibTeXRIS
BibTeX
@article{alotaibi2026nanoclusters,
  title = {{Ni5 Nanoclusters on a Cu(111) Surface: A DFT Study of Selective CO2 Electroreduction}},
  author = {Moteb Alotaibi and Sarah Alsubaie and Fatimah Alhawiti},
  journal = {Catalysts},
  year = {2026},
  month = oct,
  doi = {10.3390/catal16110974},
  url = {https://www.mdpi.com/2073-4344/16/11/974},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - Ni5 Nanoclusters on a Cu(111) Surface: A DFT Study of Selective CO2 Electroreduction
AU  - Moteb Alotaibi
AU  - Sarah Alsubaie
AU  - Fatimah Alhawiti
PY  - 2026
DA  - 2026/10/31
JO  - Catalysts
DO  - 10.3390/catal16110974
UR  - https://www.mdpi.com/2073-4344/16/11/974
AB  - The electrochemical reduction of carbon dioxide (CO2) to value-added chemicals offers a promising approach for mitigating climate change and achieving carbon neutrality; however, the advancement of highly active and selective catalysts is still a vital challenge. Herein, we present a density functional theory (DFT) study, within the generalized gradient approximation (GGA), of Ni5 nanoclusters deposited on a Cu(111) surface for CO2 electroreduction, aiming to identify the structural and electronic characteristics that govern the stability of the reaction intermediates. The electronic structure is further analyzed with the HSE06 hybrid functional. Our results show that the Ni5 clusters reveal weak adsorption of CO2, while its intermediates show strong adsorption to the Ni5 clusters, with the free-energy analysis revealing a thermodynamic preference for CO over HCOOH. Ni5 deposition stabilizes the *COOH intermediate by approximately 0.4 eV and reduces the thermodynamic preference for the competing hydrogen evolution reaction (HER), although HER remains a competing pathway. Furthermore, Ni–Cu interfacial hybridization modulates the electronic structure of the Ni5 cluster and favors the *COOH-mediated pathway to CO. The mechanistic insights presented in this study highlight the potential of supported Ni clusters for tailoring the intermediates of CO2 reduction.
SN  - 2073-4344
ER  -