Thermal behaviour, kinetics and mechanisms of CO2 interactions with graphene: An atomic scale reactive molecular dynamic study

Atomic scale understanding of gasification interactions between graphene and CO2 is presently very limited. Extensive reactive force field molecular dynamics simulation studies were carried out on interactions of pristine (Pr) and a monovacancy (MV) graphene with CO2 in the temperature range (4100–5000 K). Gasification kinetics showed a non-linear behaviour with temperature; abnormal thermal behaviour was observed in the intermediate …