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Sulfur hexafluoride decompositions have been studied to analyze their adsorption properties on pristine graphene (PG) and Mg‐doped graphene (MgG). First of all, after calculating the formation energy of three Mg doping sites, the T doping site of Mg‐doped graphene is the most stable one. Then, several characteristic structures with different orientations and positions of the gas molecules have been...
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