International Journal of Physics | Vol. 13, No. 1, January 2022 | pp. 1–8
DOI: 10.46882/2022/IJP/000141
Research Article
Title: Density Functional Theory Analysis of Catalytic Carbon Dioxide Reduction on Boron-Doped Graphene 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: Electrochemical reduction of carbon dioxide (CO₂) into chemical feedstocks provides a promising strategy for carbon capture operations and synthetic fuel manufacturing. This investigation uses density functional theory calculations to analyze the catalytic performance and reaction pathways of CO₂ reduction on metal-free boron-doped graphene nanoribbons. We modeled three distinct layouts: edge boron substitution, central boron cluster networks, and boron-doped single vacancy sites. Free energy profiles for intermediate steps leading to molecular formic acid (HCOOH) and carbon monoxide (CO) were computed using the computational hydrogen electrode framework. The quantum calculations demonstrate that edge boron substitution sites lower the activation barrier for the initial rate-determining protonation step (*CO₂ + H⁺ + e⁻ -> *COOH) to 0.46 eV. This value is significantly lower than the 1.18 eV barrier calculated for pristine graphene structures. The overpotential required to trigger selective formic acid production on boron configurations was estimated at -0.40 V versus the standard hydrogen electrode. Charge density mappings show that boron doping induces localized electron deficiency and spin polarization on adjacent carbon atoms, stabilizing the intermediates.
Keywords: Carbon dioxide reduction; density functional theory; boron-doped graphene; electrocatalysis; reaction mechanism; overpotential
Manuscript Timeline: Received: October 12, 2021; Revised: November 24, 2021; Accepted: December 15, 2021; Published: January 14, 2022
Citation: Silva, A. L., & Mueller, H. L. (2022). Density Functional Theory Analysis of Catalytic Carbon Dioxide Reduction on Boron-Doped Graphene Nanoribbons. International Journal of Physics, 13(1), 1–8.
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