title: Thermal decomposition of graphene oxyradicals under the influence of an embedded five-membered ring.
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.
authors.affiliation: Center 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.
authors.forename: Xiaoqing
authors.initials: X
authors.lastname: You
authors.affiliation: Center 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.
authors.forename: Hongmiao
authors.initials: H
authors.lastname: Wang
authors.affiliation: Center 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.
authors.forename: Hong-Bo
authors.initials: HB
authors.lastname: Zhang
authors.affiliation: School of Chemistry, University of Leeds, Leeds, LS2 9JT, UK. M.J.Pilling@leeds.ac.uk.
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Pilling