Trapping polysulfide on two-dimensional molybdenum disulfide for Li–S batteries through phase selection with optimized binding

• Sha Dong,
• Xiaoli Sun and
• Zhiguo Wang

Beilstein J. Nanotechnol. 2019, 10, 774–780, doi:10.3762/bjnano.10.77

• graphene are in the range from 1.13 to 1.40 eV [11]. The 1T'-MoS2 monolayer can be used as a conductive anchoring material to design advanced Li–S batteries. Detailed analysis of the atomic structure shows that the Li atom of Li2Sx is energetically favorable to bind with the 2H-MoS2 monolayer. The Li atom

• prefers to locate at the top position above the Mo atom, which is similar to the Li adsorption on 2H-MoS2 monolayers [41]. The distance between the Li atom and the plane of S atoms increases from 2.027 to 3.511 Å as x increases from 1 to 8 in Li2Sx. The increased distance results in the weak trapping of

Ab initio study of adsorption and diffusion of lithium on transition metal dichalcogenide monolayers

• Xiaoli Sun and
• Zhiguo Wang

Beilstein J. Nanotechnol. 2017, 8, 2711–2718, doi:10.3762/bjnano.8.270

• monolayers, the adsorption energy, Ead(Li), is calculated using Equation 1: where EMX2+Li and EMX2 are the total energy of the MX2 monolayer with and without Li adsorption, respectively. ELi is the energy of a Li atom in bulk material. The calculated adsorption energy of Li on the stable phase of the MX2

Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene

• Fadil Iyikanat,
• Ali Kandemir,
• Cihan Bacaksiz and
• Hasan Sahin

Beilstein J. Nanotechnol. 2017, 8, 1742–1748, doi:10.3762/bjnano.8.175

• , Izmir, Turkey ICTP-ECAR Eurasian Center for Advanced Research, Izmir Institute of Technology, 35430, Izmir, Turkey 10.3762/bjnano.8.175 Abstract Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated

• single-layer α- and β-silicene on a Ag(111) surface. It is found that a Li atom binds strongly on the surfaces of both α- and β-silicene, and it forms an ionic bond through the transfer of charge from the adsorbed atom to the surface. The binding energies of a Li atom on these surfaces are very similar

• . However, the diffusion barrier of a Li atom on H-α-Si is much higher than that on H-β-Si. The energy surface calculations show that a Li atom does not prefer to bind in the vicinity of the hydrogenated upper-Si atoms. Strong interaction between Li atoms and hydrogenated silicene phases and low diffusion

Synthesis and electrochemical performance of Li₂Co_1−xM_xPO₄F (M = Fe, Mn) cathode materials

• Nellie R. Khasanova,
• Oleg A. Drozhzhin,
• Stanislav S. Fedotov,
• Darya A. Storozhilova,
• Rodion V. Panin and
• Evgeny V. Antipov

Beilstein J. Nanotechnol. 2013, 4, 860–867, doi:10.3762/bjnano.4.97

• materials that operate at high voltages, and/or by increasing the specific capacity with materials that could cycle more than one Li atom per active transition metal atom. In this respect, fluorophosphates of the general formula A2MPO4F seem to be very attractive since they are expected to exhibit a high