Related Experiment Video
Updated: Mar 22, 2026

Synthesis and Functionalization of 3D Nano-graphene Materials: Graphene Aerogels and Graphene Macro Assemblies
Published on: November 5, 2015
Thermal decomposition of graphene oxyradicals under the influence of an embedded five-membered ring
Xiaoqing You1, Hongmiao Wang1, Hong-Bo Zhang1
1Center for Combustion Energy, Tsinghua University, Beijing, 100084, China. xiaoqing.you@tsinghua.edu.cn and Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China.
Abstract:
In this study, we examined the influence of an embedded five-membered ring on the thermal decomposition of graphene oxyradicals. Their decomposition potential energy surfaces were explored at the B3LYP/6-311g(d,p) level. The temperature and pressure dependence of the rate coefficients was computed by master equation modeling. The results suggest that the embedded five-membered ring leads to a generally slower decomposition rate for CO elimination than that of graphene oxyradicals with only six-membered rings, but the impact of the embedded five-membered ring diminishes when it is two layers away from the edge. Well-behaved first-order kinetics was demonstrated at 1500 K, but collisional relaxation was incomplete on the dissociation timescale at higher temperatures. The ways of determining the effective rate coefficient were discussed and the influence of the uncertainty in rate constants on the predictions of species profiles was also estimated by performing kinetic modeling.
More Related Videos
10:34Exploring the Radical Nature of a Carbon Surface by Electron Paramagnetic Resonance and a Calibrated Gas Flow
Published on: April 24, 2014
08:57Scalable Syntheses of Graphene Oxide and Reduced Graphene Oxide using Cascade Design Oxidation and Highly Basic Reduction Reactions
Published on: July 3, 2025
Related Concept Videos
Radicals: Electronic Structure and Geometry
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
Radical Reactivity: Overview
Radical Reactivity: Intramolecular vs Intermolecular
Radical Formation: Elimination
Radical Chain-Growth Polymerization: Overview
Radical Formation: Addition
Similar to charge conservation in chemical reactions, spin conservation is implicit for radical reactions. Accordingly, the product formed must possess an...