Tuning the adsorption properties of transition metal dichalcogenides (TMD) monolayer by bending*

Due to their exceptional catalytic performance, there has been a growing interest in understanding the adsorption properties of transition metal dichalcogenide (TMD) monolayers. Previous studies focused on tuning the adsorption energies and distances in these 2D materials using mechanical strain as well as doping with impurities. Besides that, 2D materials are highly flexible. Moreover, some recent works [1,2] have shown the importance of mechanical bending for tuning various mechanical and electronic properties of TMD monolayers. Using first-principles calculations, we report the effect of mechanical bending on the adsorption properties of the monolayers using a single hydrogen atom as the adsorbate.


[1] L. Yu, A. Ruzsinszky, and J. P. Perdew, Nano Lett. 16, 2444 (2016).
[2] N. K. Nepal, et. al., Phys. Rev. Materials 3 (7), 073601 (2019).