Publications by authors named "Qiulei Su"
Comparison of tetragonal and cubic tin as anode for Mg ion batteries.
ACS Appl Mater Interfaces
May 2014
Using first-principles calculation based on density functional theory, diffusion of Mg atom into α- and β-Sn was investigated. The diffusion barriers are 0.395 and 0.
View Article and Find Full Text PDFControlling magnetism of MoS2 sheets by embedding transition-metal atoms and applying strain.
Phys Chem Chem Phys
November 2013
Article Synopsis
- The study investigates how substituting transition metal atoms (like Mn, Fe, Co, Ni, Cu, and Zn) into MoS2 nanostructures affects their magnetic properties using density functional theory.
- It finds that these substitutions can induce magnetism and the electronic properties of the MoS2 sheets can vary, behaving as metals, semiconductors, or half-metals depending on the type of transition metal atom used.
- Additionally, applying elastic strain can manipulate the magnetic characteristics of the MoS2 sheets, offering potential advancements in the development of strain-driven spin devices beyond the limitations of existing materials like graphene.
Using first principles calculations based on density functional theory, the adsorption and diffusion properties of Li and Mg atoms on single-layered and bulk V2O5 are investigated. The simulation results show that the diffusion barrier of Li on the single-layered V2O5 is decreased compared with that of the bulk V2O5, which indicates that the Li mobility can be significantly enhanced on the single-layered V2O5. The increased binding energies of Li to single-layered V2O5 make them more attractive for promising cathode materials.
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