Effect of heteroatom doping on the hydrogenation of volleyballene

In this study, the heteroatom doping of volleyballene with N and P atoms and the hydrogenation of their related structures is addressed, with an emphasis on the displayed bonding, adsorption energies, and vibrational properties. It is determined that the doping with 12 phosphorus atoms ([Sc20C48P12]...

Full description

Saved in:
Bibliographic Details
Published in:Journal of Raman spectroscopy 2019-10, Vol.50 (10), p.1519-1526
Main Authors: Salas‐Zepeda, M.G., Tlahuice‐Flores, Alfredo
Format: Article
Language:English
Subjects:
Adsorption
Atomic properties
Doping
heteroatom
Hydrogen storage
Hydrogen-based energy
Hydrogenation
Nitrogen atoms
Phosphorus
Raman
Raman spectra
Raman spectroscopy
volleyballene
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:In this study, the heteroatom doping of volleyballene with N and P atoms and the hydrogenation of their related structures is addressed, with an emphasis on the displayed bonding, adsorption energies, and vibrational properties. It is determined that the doping with 12 phosphorus atoms ([Sc20C48P12]‐1] produces a tetrahedral‐like (T point group) structure. Conversely, the presence of 12 nitrogen atoms results in a structure (C2H‐Sc20C48N12) maintaining the parent volleyballene framework. The N‐doping structure displays a calculated hydrogen adsorption energy of ‐0.20 eV/H (Sc20C48N12H24), and it increases to ‐0.50 eV/H in the case of the structure doped with P atoms ([Sc20C48P12H36]‐1). The predicted four new structures are attested as true minima by their IR and Raman spectra. Finally, the assignment of their IR/Raman signals is carried out in order to facilitate their experimental detection. The prediction of N and P‐doped volleyballene and related hydrogenated structures is done in this paper. The P‐doped volleyballene holds a tetrahedral symmetry while N‐doped is maintained as Icosahedral.
ISSN:0377-0486
1097-4555
DOI:10.1002/jrs.5676