Ab initio study of MoS2 and Li adsorbed on the (101̄0) face of MoS2

Abstract

Periodic HartreeÈFock methods were used to calculate the geometric and electronic properties of 2H-MoS S 2 becomes metallic and delocalized surface states form at the Fermi level due to electron transfer processes from the Li atoms to the surface layers of MoS 2 .

Supercapacitor Electrodes Obtained by Directly Bonding 2D MoS2 on Reduced Graphene Oxide

“…Experimental and theoretical studies related to the adsorption of alkali metals on MoS 2 are associated with the intercalation reaction of alkali metals between the S–Mo–S layers . For instance, the intercalation reaction of Li proceeds by reduction of the MoS 2 layers and an insertion of Li + cations into the layers of MoS 2 (bonded by van der Walls interactions) for charge compensation.…”

Plasmonic Hot Electron Induced Structural Phase Transition in a MoS2 Monolayer

“…For 1T‐MoS 2 , the Mo 4d states can be described as the splitting of the O h ‐MoS 6 unit into two groups: 1) three degenerate orbitals populated by only two electrons, and 2) unoccupied levels. The incomplete occupation of degenerate orbitals leads to the metallic ground state, and also decreases lattice stability . The doping of the 2H phase first leads to a destabilization of the lattice, and then, through the population of the Mo 4d orbitals, into a structural transition to the 1T phase (Figure c) …”

The Mechanistic Insights into the 2H‐1T Phase Transition of MoS2 upon Alkali Metal Intercalation: From the Study of Dynamic Sodiation Processes of MoS2 Nanosheets

“…In the framework of crystal field theory, the semiconducting nature of 2H‐MoS 2 results from symmetry‐induced splitting of the Mo 4d orbitals of a D 3h ‐MoS 6 unit into three groups, with the 4d z 2 completely occupied and the other unoccupied, leading to the stability of 2H phase. For 1T‐MoS 2 , the metallic states is caused by the splitting of the Mo 4d orbitals of O h ‐MoS 6 unit into two groups, with the 4d xy,yz,xz partially occupied, leading to the instability of 1T phase . The donor electron would decrease the stability of 2H phase while increase the stability of 1T phase.…”

“…Above a critical temperature near T v ≈ 125 K magnetite undergoes an abrupt increase in conductivity, due to the activated charge transfer between Fe 2+ and Fe 3+ ions. As for the sodiated MoS 2 , on the one hand, the donor electrons are localized in the higher energy bands and induce a change in the electronic structure, destabilizing the 2H‐MoS 2 lattice; on the other hand, the increased proportion of Mo 3+ enhanced the IVCT between Mo 3+ and Mo 4+ . As sodium accumulate to half of Mo, the ratio of Mo 3+ and Mo 4+ becomes 1:1 and electrons transferring from Mo 3+ to Mo 4+ reach the maximum, which as supposed here, leads to the sliding of one layer of S atoms thus forming 1T‐Na 0.5 MoS 2 (shown in Figure b) …”