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Peer-reviewedCC BY-NC-ND 4.0ACS Omega

Optimizing Borophene with Copper Foil Support via 3d Transition Metal Loading and Hydroxyl Ligand Modulation: A Potential Catalyst for Oxygen Evolution/Reduction Reactions

  • Haiyan Liu1
  • Chao Liu1
  • Songmao Liu1
  • Xunjun Chen1
  • Chenggong He1
  • Shaik Gouse Peera2
  • Haohao Ling1
  • Dan Li3
  1. 1Jiangxi University of Science and Technology , , ,
  2. 2Keimyung University , , 1095 Dalgubeol-daero , ,
  3. 3Murdoch University , , , ,
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Abstract

Borophene and copper foil possess numerous advantages in the field of electrocatalysis. In this study, 3d transition metal (M) single atoms were loaded to α-borophene which was supported by copper foil (CF) to form M@α-B/CF (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn), in which the M atoms were loaded at the hexagonal vacancies of α-borophene serving as metallic active sites. The catalytic activities of various M@α-B/CF were investigated for OER/ORR under alkaline conditions using a density functional theory (DFT) simulation. Our systematic analysis found that Ni@α-B/CF exhibits a slightly lower calculated OER overpotential than the reported theoretical IrO2 benchmark, suggesting potentially competitive intrinsic OER activity. In addition, Co@α-B/CF with hydroxyl modulation (Co@α-B/CF–OH) demonstrated stability and promising catalytic activity in OER/ORR, with the overpotentials of 0.26 and 0.28 V, respectively. This study provided theoretical guidance for the rational design of novel single-atom-loaded borophene on the copper foil support catalysts in ORR/OER.

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Cite

BibTeXRIS
BibTeX
@article{liu2026optimizing,
  title = {{Optimizing Borophene with Copper Foil Support via 3d Transition Metal Loading and Hydroxyl Ligand Modulation: A Potential Catalyst for Oxygen Evolution/Reduction Reactions}},
  author = {Haiyan Liu and Chao Liu and Songmao Liu and Xunjun Chen and Chenggong He and Shaik Gouse Peera and Haohao Ling and Dan Li},
  journal = {ACS Omega},
  year = {2026},
  month = oct,
  doi = {10.1021/acsomega.6c04014},
  url = {https://pubs.acs.org/acsodf/article/doi/10.1021/acsomega.6c04014/5456909/Optimizing-Borophene-with-Copper-Foil-Support-via},
  note = {CC BY-NC-ND 4.0},
}
RIS
TY  - JOUR
TI  - Optimizing Borophene with Copper Foil Support via 3d Transition Metal Loading and Hydroxyl Ligand Modulation: A Potential Catalyst for Oxygen Evolution/Reduction Reactions
AU  - Haiyan Liu
AU  - Chao Liu
AU  - Songmao Liu
AU  - Xunjun Chen
AU  - Chenggong He
AU  - Shaik Gouse Peera
AU  - Haohao Ling
AU  - Dan Li
PY  - 2026
DA  - 2026/10/23
JO  - ACS Omega
DO  - 10.1021/acsomega.6c04014
UR  - https://pubs.acs.org/acsodf/article/doi/10.1021/acsomega.6c04014/5456909/Optimizing-Borophene-with-Copper-Foil-Support-via
AB  - Borophene and copper foil possess numerous advantages in the field of electrocatalysis. In this study, 3d transition metal (M) single atoms were loaded to α-borophene which was supported by copper foil (CF) to form M@α-B/CF (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn), in which the M atoms were loaded at the hexagonal vacancies of α-borophene serving as metallic active sites. The catalytic activities of various M@α-B/CF were investigated for OER/ORR under alkaline conditions using a density functional theory (DFT) simulation. Our systematic analysis found that Ni@α-B/CF exhibits a slightly lower calculated OER overpotential than the reported theoretical IrO2 benchmark, suggesting potentially competitive intrinsic OER activity. In addition, Co@α-B/CF with hydroxyl modulation (Co@α-B/CF–OH) demonstrated stability and promising catalytic activity in OER/ORR, with the overpotentials of 0.26 and 0.28 V, respectively. This study provided theoretical guidance for the rational design of novel single-atom-loaded borophene on the copper foil support catalysts in ORR/OER.
SN  - 2470-1343
ER  -