Theoretical Investigation of the Oxygen Reduction Reaction over Platinum Catalysts Supported by Multi-Edged Vertically Aligned Carbon Nanofiber for Electrocatalyst Preparation

Xu, Jiayi; Elangovan, Ayyappan; Liu, Cong; Li, Jun; Liu, Bin

doi:10.1002/celc.202200811

Theoretical Investigation of the Oxygen Reduction Reaction over Platinum Catalysts Supported by Multi-Edged Vertically Aligned Carbon Nanofiber for Electrocatalyst Preparation

Journal Article · Mon Sep 26 00:00:00 EDT 2022 · ChemElectroChem

DOI:https://doi.org/10.1002/celc.202200811· OSTI ID:1900613

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Kansas State Univ., Manhattan, KS (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
Kansas State Univ., Manhattan, KS (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Vertically aligned carbon nanofibers (VACNFs) are promising supports for oxygen reduction reaction (ORR) electrocatalysts in fuel cells. Although experimentally these catalytic systems have shown great potential, there is lack of molecular understanding of the catalytic sites and reaction mechanisms. This work investigated the origin of the ORR reactivities of the platinum catalysts on multi-edged VACNFs (Pt/VACNF) using a multiscale modeling approach combining Density Functional Theory (DFT) and classical Molecular Dynamics (MD) simulations. Based on the ReaxFF potential, here all nanoscale Pt particles (Pt₅₅, P₁₀₀, and Pt₁₄₇) are stabilized by the open edges located axially along the VACNF walls. The calculated first-shell coordination numbers, CN, of surface Pt atoms are 6.63, 7.27, and 7.85, respectively, suggesting that the percentage of low coordination sites increases as the particle size decreases. The adsorption energies of OOH, O, and OH on Pt-55 were systematically probed using DFT calculations. These adsorption energies retain a linear correlation against the generalized coordination numbers ($$\overline{CN}$$). For Pt nanoparticles supported on VACNF, we found that the OOH and OH bind stronger than on Pt (111) by 0.14 and 0.17 eV, respectively, which can hinder the ORR activity with lower limiting potential than Pt (111). Our theoretical prediction is in good agreement with the linear sweeping voltammetry that revealed a left shift of the half-wave potential.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357

OSTI ID:: 1900613

Journal Information:: ChemElectroChem, Journal Name: ChemElectroChem Journal Issue: 20 Vol. 9; ISSN 2196-0216

Publisher:: ChemPubSoc EuropeCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Density Functional Theory
Molecular Dynamics
Oxygen Reduction Reaction
Pt Nanoparticles
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Theoretical Investigation of the Oxygen Reduction Reaction over Platinum Catalysts Supported by Multi-Edged Vertically Aligned Carbon Nanofiber for Electrocatalyst Preparation

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