First-principles outlook of two-dimensional B3O3 monolayer as an anode material for non-lithium ion (K+, Ca2+, and Al3+) batteries
The rapid development of high-capacity anodes for non-lithium ion batteries (NLIBs) has
attracted significant attention in the scientific community towards removing fossil fuels …
attracted significant attention in the scientific community towards removing fossil fuels …
Halides encapsulation in aluminum/boron phosphide nanoclusters: an effective strategy for high cell voltage in Na-ion battery
Abstract Design and synthesis of high energy density materials is an escalating area of
research. Continuous strides are made to explore new and better materials for this purpose …
research. Continuous strides are made to explore new and better materials for this purpose …
Mechanistic enhanced cell voltage based on halides doped metal oxide fullerenes for use in Li-ion batteries: Insights from DFT intuition
Designing of anode nanomaterials with an optimum cell voltage is an important challenge
for high-performance lithium (Li) ion batteries. In this study, we have investigated the …
for high-performance lithium (Li) ion batteries. In this study, we have investigated the …
Feasibility of halide (F−, Cl− and Br−) encapsulated Be12O12 nanocages as potential anode for metal-ion batteries–A DFT-D3 approach
In this study, the ability of Be 12 O 12 nanocages as potential anode in lithium-ion batteries
(LIBs), sodium-ion batteries (SIBs) and potassium-ion batteries (KIBs) was explored using …
(LIBs), sodium-ion batteries (SIBs) and potassium-ion batteries (KIBs) was explored using …
FeS/ZnS nanoflower composites as high performance anode materials for sodium ion batteries
D Xie, S Cai, X Sun, T Hou, K Shen, R Ling… - Inorganic Chemistry …, 2020 - Elsevier
The electrochemical performance of composite materials can be effectively improved by
regulating multiple components and designing well-defined microstructure. In this work …
regulating multiple components and designing well-defined microstructure. In this work …
Potential application of kekulene nanoring in the Li-ion batteries: DFT studies
L Ji, Y Shu, W Wenxiang, L Lingxu, L Hongda… - Computational and …, 2020 - Elsevier
We explored the potential application of kekulene nanoring in the anode of Li-ion batteries
using B3LYP-gCP-D3/6-31G* model chemistry. Molecular electrostatic potential analysis …
using B3LYP-gCP-D3/6-31G* model chemistry. Molecular electrostatic potential analysis …
The potential application of borazine (B3N3)-doped nanographene decorated with halides as anode materials for Li-ion batteries: a first-principles study
R Rahimi, M Solimannejad - Journal of Molecular Modeling, 2020 - Springer
In this research, borazine-doped nanographene (BNG) decorated with halides as the anode
material for Li-ion batteries (LIBs) has been investigated by means of first-principles …
material for Li-ion batteries (LIBs) has been investigated by means of first-principles …
C10F as a potential anode material for alkali-ion batteries; a quantum chemical approach
Abstract Using DFT and DLPNO-CCSD (T) calculations, we explored electronic and
energetic properties of F doped carbyne C 10 ring to form C 10 F complex and its potential …
energetic properties of F doped carbyne C 10 ring to form C 10 F complex and its potential …
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 …
凯库勒烯芳香性及光诱导电荷转移物理机制研究.
冯伟键， 邹怡， 王金刚 - Journal of Petrochemical …, 2024 - search.ebscohost.com
芳香性是芳香族化合物的重要化学性质之一, 明确环状共轭体系的芳香性对了解体系的化学反应
性能和稳定性至关重要. 通过量子化学计算和波函数分析对凯库勒烯(Kekulene) 的芳香性 …
性能和稳定性至关重要. 通过量子化学计算和波函数分析对凯库勒烯(Kekulene) 的芳香性 …