Structural, electronic and magnetic properties of 5d transition metal mediated benzene adsorption on graphene: A first-principles study

Ab Initio Study of Structural, Electronic, and Magnetic Properties of Transition Metal Atoms Intercalated AA-Stacked Bilayer Graphene

“…In the past decades, great efforts have been made on the gap opening as well as the introduction of magnetism of graphene, such as quantum confinement by fabricating graphene into a narrow ribbon, − chemical doping or physisorption of various adsorbates, − applying uniaxial tensile strain, adsorbing graphene onto substrates, , etc. Among the mechanisms, the adsorption of metal adatoms has been proved an effective way to tailor the electronic and magnetic properties of graphene. − Using density functional theory, Zenella et al observed significant charge transfer in the Ti/Fe adsorbed graphene . Similarly, Liu et al examined ionic interaction inside the alkali-atoms/graphene, mixed covalent and ionic interaction for group-III/graphene, and covalent interaction for 3d TM atoms/graphene .…”

“…In addition, Krasheninnikov et al and Johll et al investigated interesting magnetic behaviors of the TMs embedded defective graphene. Very recently, Qu et al found that the adsorption of 5d TM atoms give rise to magnetism on graphene . In addition, Kealy et al found that the cap of organic ligands on TM adsorbed graphene produce different electronic and magnetic properties .…”

“…Very recently, Qu et al found that the adsorption of 5d TM atoms give rise to magnetism on graphene. 19 In addition, Kealy et al found that the cap of organic ligands on TM adsorbed graphene produce different electronic and magnetic properties. 20 By comparing the electronic and magnetic properties of metallocenedecorated graphene, Li et al found that cobaltocene displays an obvious electron transfer to graphene.…”

High n-Hexane Adsorption Capacity of Composite Adsorbents Based on MOFs and Graphene with Various Morphologies

“…48 Qu et al found that benzene molecules can be adsorbed on the H, B, and T sites of graphene surface by the π−π bond. 49 Moreover, the potential electron transfer between the adsorbent and adsorbed gases also enhances the adsorption ability, which has been proven by Gui's group. 50,51 However, the enhanced interaction also depresses the migration ability of adsorbed gas molecules, bringing about a lower k. On the other hand, the added RGO and 3DGN bring about a more porous structure and the diffusivities of various gases increase due to the additional tunnels.…”

“…Zhang et al calculated the adsorption of CO and CO 2 on Fe-doped graphene and found that CO 2 has different adsorption orientations on graphene by π–π interaction . Qu et al found that benzene molecules can be adsorbed on the H, B, and T sites of graphene surface by the π–π bond . Moreover, the potential electron transfer between the adsorbent and adsorbed gases also enhances the adsorption ability, which has been proven by Gui’s group. , However, the enhanced interaction also depresses the migration ability of adsorbed gas molecules, bringing about a lower k .…”