.png){kind=icon}
.png){kind=icon}
Return
Mechanisms of N2 Production from N-Doped Graphenes Under Temperature-Programmed Desorption Analysis: A Computational Study
.png){kind=icon}
OA
AI
S
H
K
S
T
H
DOI：10.1021/acs.jpcc.6c03128.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
Temperature-programmed desorption experiments have shown the release of N2 originating from graphitic N atoms in nitrogen-doped graphenes. However, the microscopic mechanism of this desorption remains unclear. In this study, quantum chemical calculations based on density functional theory were employed to explore reaction pathways for the formation and desorption of N2. The calculations revealed that N atoms can migrate within the graphene lattice via repeated Stone–Wales type rearrangement involving the exchange of C–N bonds, resulting in association of two N atoms leading to desorption as an N2 molecule. Natural bond orbital analysis reveals that this process is facilitated by the relative weakness of bonds involving nitrogen in the graphene lattice. Kinetic Monte Carlo simulations for the overall reaction kinetics further supported this picture.
Keywords:
Desorption
Genetics
Lattices
Nitrogen
Two dimensional materials
Journal
IF:
3.2
Papers:
5.6W
Citations:
15.0W
Organization
Cited Papers