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Abstract In this paper, we are interested in the following question: given an arbitrary Steiner triple systemonvertices and any 3‐uniform hypertreeonvertices, is it necessary thatcontainsas a subgraph provided? We show the answer is positive for a class of hypertrees and conjecture that the answer is always positive.
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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
Abstract 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, 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,, 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 Pt55were systematically probed using DFT calculations. These adsorption energies retain a linear correlation against the generalized coordination numbers (). 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.
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- Award ID(s):
- 1703263
- PAR ID:
- 10377174
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- ChemElectroChem
- Volume:
- 9
- Issue:
- 20
- ISSN:
- 2196-0216
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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