Abstract
Understanding the mechanisms of gas adsorption on a solid surface and making this process tunable are of great significance in fundamental science and industrial applications. Bond creation and charge transfer are often used to explain the origin of adsorption energy (Ead). However, in this study, a new mechanism is observed in O2 adsorption on pure silicene (PS) and silicene/graphene heterojunction (SGH) surfaces, in which the charge distribution remains almost unchanged, but Ead still has a significant change in the order of 0.3 eV. The weakened Fermi level pinning effect is found to be responsible for this interesting behavior and the variation of Ead is approximately equal to the change of work function. Furthermore, this effect is independent of the twist angles in the van der Waals SGH. Our results are consistent with experimental observations in overcoming the degradation of silicene in air.
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