Designing metal-free electrocatalysts for fuel cells: DFT insights
Mahreen AROOJ, Shyama MURALEDHARAN, Ayesha ADEL HAMED ABDULLA ALRUSTAMANI
Abstract. With the growing interest in renewable energy technologies such as fuel cells, developing efficient and low-cost electrocatalysts for the oxygen reduction reaction (ORR) remains a key challenge. A major limitation has been the incomplete understanding of active site configurations and their role in ORR kinetics. In this work, density functional theory (DFT) was employed to investigate multi-heteroatom (B, N, P) doped carbon nanocones and nanotubes. Stable geometries were observed when heteroatoms occupied ortho-positions in aromatic rings. Electronic structure analysis showed enhanced metallic character, creating active sites on the carbon surface. Thermochemical results indicated exothermic reaction pathways, with nitrogen sites providing the most favorable ORR pathway. N sites facilitated strong desorption in the 2e⁻ pathway, while B and P sites stabilized intermediates in the 4e⁻ pathway. The rate-determining steps differed by dopant, and the overall overpotential ranged from 0.3 to 0.8 V. These findings demonstrate multi-site catalytic behavior, where adsorbates migrate between dopant sites, highlighting the importance of dopant positioning and surface curvature in designing high-performance, metal-free electrocatalysts for fuel cells.
Keywords
Fuel Cell, ORR, Metal-Free, DFT, Electrocatalyst
Published online 6/20/2026, 6 pages
Copyright © 2026 by the author(s)
Published under license by Materials Research Forum LLC., Millersville PA, USA
Citation: Mahreen AROOJ, Shyama MURALEDHARAN, Ayesha ADEL HAMED ABDULLA ALRUSTAMANI, Designing metal-free electrocatalysts for fuel cells: DFT insights, Materials Research Proceedings, Vol. 67, pp 94-99, 2026
DOI: https://doi.org/10.21741/9781644904176-13
The article was published as article 13 of the book Climate Action and Sustainability
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.
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