Machine learning-assisted DFT-prediction of pristine and endohedral doped (O and Se) Ge12C12 and Si12C12 nanostructures as anode materials for lithium-ion …
TGC Egemonye, TO Unimuke - Scientific Reports, 2024 - nature.com
Nanostructured materials have gained significant attention as anode material in
rechargeable lithium-ion batteries due to their large surface-to-volume ratio and efficient …
rechargeable lithium-ion batteries due to their large surface-to-volume ratio and efficient …
Halides (Cl, F, and Br) encapsulated Ga12As12 nanocages used to improve the cell voltage for enhanced battery performance
New and better materials with high energy density are of great concern to researchers.
Therefore, the design and modeling of these materials is a growing area of research. In this …
Therefore, the design and modeling of these materials is a growing area of research. In this …
S-Vacancy Defect and Transition-Metal Atom Doping to Trigger Hydrogen Evolution of Two-Dimensional MoS2
Y Liu, S Guan, X Du, Y Chen, Y Yang, K Chen… - Energy & …, 2023 - ACS Publications
Two-dimensional (2D) MoS2 is commonly used as an anode catalyst for electrochemical
water splitting. However, the limited active edge sites of 2D MoS2 have hindered its …
water splitting. However, the limited active edge sites of 2D MoS2 have hindered its …
M-Encapsulated Be12O12 Nano-Cage (M = K, Mn, or Cu) for CH2O Sensing Applications: A Theoretical Study
DFT and TD-DFT studies of B3LYP/6–31 g (d, p) with the D2 version of Grimme's dispersion
are used to examine the adsorption of a CH2O molecule on Be12O12 and MBe12O12 nano …
are used to examine the adsorption of a CH2O molecule on Be12O12 and MBe12O12 nano …
A theoretical study on the enhanced oxygen evolution performance of NiN4-graphene by Ni nanoclusters
R Shi, S Feng, Z Fu, Z Yang… - Journal of Physics D …, 2024 - iopscience.iop.org
Isolated metal-coordinated nitrogen embedded carbon (M–N–C) materials are potential
alternatives to noble catalysts for oxygen evolution reaction (OER), and the activity of metal …
alternatives to noble catalysts for oxygen evolution reaction (OER), and the activity of metal …
A comparative analysis of X-encapsulated (X= F−, Cl−, Br−) and doped B38 (Al or N atom) nanocages for lithium-ion Batteries
JH Al-Fahemi, KA Soliman - Synthetic Metals, 2024 - Elsevier
The study investigates the structural and electronic properties of the B 38 nanocage,
focusing on its interaction with Li and Li⁺ ions for Li-ion batteries. The doping B 38 with …
focusing on its interaction with Li and Li⁺ ions for Li-ion batteries. The doping B 38 with …
Unveiling potential of thiophene-functionalized C3N3 nanosheet as an anode for Li-ion batteries: A DFT-D3 study
Covalent triazine frameworks (CTFs) are a fascinating type of porous organic materials that
exhibit numerous distinct features, such as significant specific surface area, outstanding …
exhibit numerous distinct features, such as significant specific surface area, outstanding …
Electrochemical properties of endohedral halide (F−, Cl− and Br−) encapsulated Mg12O12 nanocage for metal-ion batteries
Metal-ion batteries (MIBs) offer great potential for energy storage applications due to their
advantageous features such as high energy density and environmental friendliness …
advantageous features such as high energy density and environmental friendliness …