A Reactive Molecular Dynamics Study on the H2o Gasification of Graphene : Thermodynamics, Kinetics and Reaction Mechanism
Fundamental understanding about carbon steam gasification in atomic scale plays a significant role in industry. The reaction mechanism of graphene sheets in a steam environment is simulated at the atomic scale using molecular dynamics with reactive force field. The speed segmentation phenomenon that the graphene steam gasification at low temperature becomes fast first and then slowdown is revealed, and the activation energy of each stage of the reaction is obtained by kinetic fitting. Mono-vacancy defect promotes the initiation of the reaction at low temperatures. By visualizing the reaction process, it was found that the slowing down of the reaction rate was attributed to the CO desorption step after the surface-active sites were saturated. Focusing on the local structure, the wrack mechanism of two types of edges (armchair and zigzag), as well as single-vacancy and double-vacancy defects on the basal surface were revealed. Stable intermediate structures were discovered, and the vital role of high oxygen coverage in the surface destruction process was determined
Year of publication: |
[2022]
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Authors: | Liang, Zeng ; Li, Kejiang ; Zhang, Hang ; Khanna, Rita ; Bu, Yushan ; Bi, Zhisheng ; Zhang, Jianliang |
Publisher: |
[S.l.] : SSRN |
Saved in:
freely available
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