Motivated by its potential use as a starting point for solving various cosmological constant problems, we study F‐theory compactified on the warped product
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,
- Award ID(s):
- 1703263
- NSF-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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