The current study reports a detailed investigation of the adsorption behavior of Mo₄, Mo₃Co, Mo₂Co₂, and MoCo₃ clusters on graphene by studying their binding energy, charge transfer, band gap, electron density difference plots, and density of states (DOS) plots. The magnetic properties of these surfaces have also been reported. Owing to the strong adsorption power of small metal cluster-decorated graphene surfaces, we have further utilized the Mo₄-decorated graphene for the adsorption of SO₂F₂ and SOF₂ gases, which are two gases that are released from the decomposition of SF₆, a gas used as an insulating medium in gas-insulated switchgear. The use of Mo₄-decorated graphene surface resulted in the dissociative adsorption of these gases with high adsorption energy and large charge transfer. In contrast, only physisorption occurred on pristine graphene. Further details of the adsorption were investigated by studying the DOS and partial DOS (PDOS) plots before and after adsorption. The band gap and electron density difference plots have also been reported.

Graphical abstract

本研究报告了通过研究Mo ₄，Mo ₃ Co，Mo ₂ Co ₂和MoCo ₃簇的结合能，电荷转移，带隙，电子密度差图和密度，详细研究了Mo ₄，Mo ₃ Co，Mo ₂ Co ₂和MoCo ₃簇在石墨烯上的吸附行为。状态（DOS）图。还已经报道了这些表面的磁性。由于小金属簇修饰的石墨烯表面的强大吸附能力，我们进一步利用Mo ₄修饰的石墨烯吸附SO ₂ F ₂和SOF ₂气体，这是从SF分解中释放出的两种气体₆，是在气体绝缘开关设备中用作绝缘介质的气体。Mo ₄修饰的石墨烯表面的使用导致这些气体具有高吸附能和大电荷转移的离解吸附。相反，原始石墨烯仅发生物理吸附。通过研究吸附前后的DOS和部分DOS（PDOS）图，研究了吸附的更多细节。带隙和电子密度差图也已有报道。

图形概要