A DFT study on CO methanation over the activated basal plane from a strained two-dimensional nano-MoS2

The basal plane of MoS₂ possessing the highest specific surface area was always neglected in catalysis due to its inert surface. While in a biaxial strained MoS₂, the surface can possibly be activated by creating stable S-vacancies. By analyzing the electronic properties of the S-vacancies, we found that the catalytic activity for CO methanation could be exploited. In view of this aspect, the mechanisms of S-vacancies formation, CO and H₂ adsorption and CO methanation have been investigated through DFT approach. The results indicated that CO methanation on the activated basal plane of MoS₂ can be proceeded more easily once it was being activated. The activated basal plane of MoS₂ is even more active than the active sites over some specific edge surfaces.