• Complex
  • Title
  • Keyword
  • Abstract
  • Scholars
  • Journal
  • ISSN
  • Conference
成果搜索

author:

Zhang, Jieshun (Zhang, Jieshun.) [1] | Li, Minglin (Li, Minglin.) [2] (Scholars:李明林) | Hong, Ruoyu (Hong, Ruoyu.) [3] (Scholars:洪若瑜) | Dong, Chuanhao (Dong, Chuanhao.) [4]

Indexed by:

SCIE

Abstract:

ContextThis study systematically investigates the growth mechanism of nitrogen-doped graphene in a plasma environment, with a particular focus on the effects of temperature and hydrogen radicals on its structural evolution. The results reveal that, at 3000 K, the formation of nitrogen-doped graphene proceeds through three stages: carbon chain elongation, cyclization, and subsequent condensation into planar structures. During this process, nitrogen atoms are gradually incorporated into the carbon network, forming various doping configurations such as pyridinic-N, pyrrolic-N, and graphitic-N. An increase in temperature accelerates the reaction kinetics and cluster growth, but concurrently reduces the stability of nitrogen incorporation. Hydrogen radicals play a dual role: they help maintain the planar structure and suppress the curling of carbon clusters; however, excessive hydrogen radicals compete for edge-active sites, thereby inhibiting nitrogen doping efficiency. This work provides deeper insight into the growth mechanism of nitrogen-doped graphene and offers theoretical guidance for its efficient and controllable synthesis.MethodsIn this study, we employed molecular dynamics (MD) simulations using the LAMMPS software package combined with the ReaxFF reactive force field to systematically investigate the growth mechanism of nitrogen-doped graphene in a plasma environment, as well as the effects of temperature and hydrogen radicals on its structural evolution. All simulations were performed in the NVT ensemble with a time step of 0.1 fs and a total simulation duration of 15,000 ps. To reduce variability and enhance the reliability of the results, each simulation was carefully repeated three times under identical conditions for subsequent statistical analysis.

Keyword:

Molecular Dynamics Nitrogen-doped Graphene Radicals ReaxFF Reactive Force Field

Community:

  • [ 1 ] [Zhang, Jieshun]Fuzhou Univ, Sch Mech Engn & Automat, Fuzhou 350116, Peoples R China
  • [ 2 ] [Li, Minglin]Fuzhou Univ, Sch Mech Engn & Automat, Fuzhou 350116, Peoples R China
  • [ 3 ] [Dong, Chuanhao]Fuzhou Univ, Sch Mech Engn & Automat, Fuzhou 350116, Peoples R China
  • [ 4 ] [Li, Minglin]Fuzhou Univ, Int Joint Lab Intelligent Sensing & Robot, Fuzhou 350116, Peoples R China
  • [ 5 ] [Hong, Ruoyu]Fuzhou Univ, Coll Chem Engn, Fuzhou 350116, Peoples R China

Reprint 's Address:

  • 李明林 洪若瑜

    [Li, Minglin]Fuzhou Univ, Sch Mech Engn & Automat, Fuzhou 350116, Peoples R China;;[Li, Minglin]Fuzhou Univ, Int Joint Lab Intelligent Sensing & Robot, Fuzhou 350116, Peoples R China;;[Hong, Ruoyu]Fuzhou Univ, Coll Chem Engn, Fuzhou 350116, Peoples R China

Show more details

Related Keywords:

Source :

JOURNAL OF MOLECULAR MODELING

ISSN: 1610-2940

Year: 2025

Issue: 10

Volume: 31

2 . 1 0 0

JCR@2023

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

Online/Total:1635/13870367
Address:FZU Library(No.2 Xuyuan Road, Fuzhou, Fujian, PRC Post Code:350116) Contact Us:0591-22865326
Copyright:FZU Library Technical Support:Beijing Aegean Software Co., Ltd. 闽ICP备05005463号-1