International Journal of Physics | Vol. 14, No. 12, December 2023 | pp. 89–96
DOI: 10.46882/2023/IJP/000164
Research Article
Title: Density Functional Theory Analysis of Catalytic Oxygen Transformation on Nitrogen-Doped Carbon Nanoribbons
Names of Authors: A. L. Silva¹, H. L. Mueller²
Authors’ Affiliations:
¹ Institute of Physics, Federal University of Rio Grande do Sul, Porto Alegre, Brazil
² Institut für Kernphysik, Karlsruher Institut für Technologie, Karlsruhe, Germany
Abstract: The electrochemical oxygen evolution reaction (OER) is essential for chemical solar energy conversion networks and modern water-splitting setups. This investigation uses density functional theory calculations to analyze the catalytic performance and reaction mechanisms of oxygen transformation on nitrogen-doped carbon nanoribbons. We modeled three distinct configurations: edge pyridinic, center pyrrolic, and quaternary nitrogen doping patterns. Free energy profiles for intermediate steps leading to molecular oxygen (*OH, *O, and *OOH) were computed using the computational hydrogen electrode framework. The calculations demonstrate that edge pyridinic nitrogen sites lower the activation barrier for the rate-determining step (*O -> *OOH) to 0.48 eV. This value is significantly lower than the 1.25 eV barrier calculated for pristine carbon surfaces. The overpotential required to trigger selective oxygen evolution on pyridinic configurations was estimated at -0.42 V versus the standard hydrogen electrode. Charge density difference mappings show that nitrogen doping induces localized spin polarization and electron deficiency on adjacent carbon atoms. This electronic reconfiguration stabilizes the adsorbed intermediates. These quantum mechanical insights provide theoretical guidelines for developing metal-free, carbon-based catalysts for efficient solar fuel production plants.
Keywords: Oxygen evolution reaction; density functional theory; nitrogen-doped carbon; electrocatalysis; reaction mechanism; overpotential
Manuscript Timeline: Received: September 15, 2023; Revised: October 30, 2023; Accepted: November 15, 2023; Published: December 15, 2023
Citation: Silva, A. L., & Mueller, H. L. (2023). Density Functional Theory Analysis of Catalytic Oxygen Transformation on Nitrogen-Doped Carbon Nanoribbons. International Journal of Physics, 14(12), 89–96.
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