Effect of heteroatom doping on the hydrogenation of volleyballene

Abstract

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.

Splitting of pollutant NO molecules inside Sc20C48X12 (X = C, N, P) structures: A DFT‐D study

“…This behavior could be attributed to the presence of P and N atoms that are known to have lone pairs and to produce strong structural changes in the pristine volleyballene. 11 Regarding the capacity of P-doped structures to interact with NO molecules, we tested one (Figure 1B), two (Figure 1C), and four molecules (Figure 1D), respectively. In terms of energy, initially one NO molecule is located inside the P-doped structure (resulting in [(N + O)@Sc 20 C 48 P 12 ] À1 ), and the formation of one P-P bond (2.21 Å) reduced the energy of the structure.…”

“…Despite NO molecule in pristine volleyballene, preferred the outside part of it, in P ‐ and N ‐doped volleyballenes, the preference changed toward the inner part (more than 0.5 eV). This behavior could be attributed to the presence of P and N atoms that are known to have lone pairs and to produce strong structural changes in the pristine volleyballene 11 …”

“…In this study, we proposed two novel structures by means of DFT‐D calculations. Our study considered the interaction of NO molecules with pure volleyballene ( Sc 20 C 60 ) 10 and with doped volleyballenes [Sc 20 C 48 N 12 ] [0,−1] and [Sc 20 C 48 P 12 ] −1 11 . The number of NO molecules were one, two, four, and six, and they were located both outside and inside the framework of N/P‐doped volleyballenes (Data S1).…”

Recent advances in linear and nonlinear Raman spectroscopy. Part XIV

“…Their results revealed that after modification, ZnO nanoplatelets became smaller and embedded in the materials used for the modification. Salas‐Zepeda and Tiahuize‐Flores [ 91 ] used Raman and IR to study the effect of nitrogen and phosphorous doping on the hydrogenation of volleyballene. Their assignment of the IR/Raman bands was carried out to facilitate the experimental detection of these N‐ and P‐doped species.…”