DFT calculations of the synergistic effect of λ-MnO₂/graphene composites for electrochemical adsorption of lithium ions

Abstract

Density functional theory (DFT) was used to calculate the geometric and electronic structure of λ-MnO2 and λ-MnO2/graphene composites.

Tailoring Coral-Like Fe7Se8@C for Superior Low-Temperature Li/Na-Ion Half/Full Batteries: Synthesis, Structure, and DFT Studies

“…Figure a shows the crystal structure of the hexagonal-type Fe 7 Se 8 , in which Fe cations are in a coordinated configuration with Se anions, forming a regular octahedron. The DOS shown in Figure b was calculated to in-depth uncover the electronic conductivity of Fe 7 Se 8 . , It can be clearly seen that the DOS is continuous near the Fermi level and no band gap is observed, which indicates the metallicity of cl-Fe 7 Se 8 @C and its good electron-transport capability. Figure c displays the powder XRD pattern of the as-obtained cl-Fe 7 Se 8 @C. The entire diffraction peaks are in agreement with the hexagonal structure of Fe 7 Se 8 (JCPDS no.…”

Application of a Flow-Type Electrochemical Lithium Recovery System with λ-MnO2/LiMn2O4: Experiment and Simulation

“…In our electrochemical reactor consisting of two electrodes and separators (Ω s , Ω ep , and Ω en ), the electronic current density in the solid and liquid phases are conserved, and thus, the cell current density vector (I cell ) is defined as (12) in which i l is the electrolyte current density vector and i s is the electrode current density vector. I cell is assumed to be a constant vector, which is imposed as the boundary condition at the outer boundaries of the electrodes.…”

“…Representative lithium ion battery cathode materials such as λ-MnO 2 and olivine LiFePO 4 were introduced into the systems and an Ag/AgCl electrode was introduced as the Cl – -capturing anode. To improve the Li + recovery performance, λ-MnO 2 /polypyrrole (PPy)/polystyrenesulfonate (PSS) core–shell nanorod coated electrodes, λ-MnO 2 graphene composite electrodes, and Li 1– x Ni 1/3 Co 1/3 Mn 1/3 O 2 and Li 1– x Ni 0.5 Mn 1.5 O 2 electrodes were suggested as cathodes for the ELR system. Studies on Li + intercalation and cathode degradation were also conducted to better understand the underlying mechanism in this system.…”

Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor

“…18 CTFs have numerous active sites and large pp stacking, which make them exceptionally potential candidate to acquire some promising characteristics as imparted by graphitic carbon nitride or N-doped graphene surfaces. 19 These exceptional characteristics enable CTFs for a number of applications including photocatalysis, 20 solar cells, [25][26][27][28] energy storage, 29 degradation of organic pollutants, 30 heterogeneous catalysis, 31 and electrochemical sensors. [31][32][33][34][35] In electrochemical sensors, the use of CTFs has attained growing interest in recent years.…”