Computational data from "Theoretical Insights Into the Methane Catalytic Decomposition on Graphene Nanoribbons Edges"

In this dataset, we have included computational inputs and outputs related to the paper titled “Theoretical Insights Into the Methane Catalytic Decomposition on Graphene Nanoribbon Edges”, published in Frontiers in Chemistry (doi: 10.3389/fchem.2023.1172687). The dataset comprises geometry optimizations of the catalysts employed, namely H-passivated and H-free 12-ZGNR and 12-AGNR. It also includes local minimum energy points and transition states of the reaction mechanisms, starting from the physisorption of methane and leading to the formation of solid carbon and hydrogen. Additionally, the dataset contains input/output files for molecular dynamics simulations investigating the stability of 12-AGNR and 12-ZGNR, as well as the physisorption of methane on the edges. All files are associated with the CASTEP program, with input files generally having the .in extension and output files having the .castep extension.