DFT-guided design and fabrication of carbon-nitride-based materials for energy storage devices: a review

D Adekoya, S Qian, X Gu, W Wen, D Li, J Ma… - Nano-Micro Letters, 2021 - Springer
Carbon nitrides (including CN, C 2 N, C 3 N, C 3 N 4, C 4 N, and C 5 N) are a unique family
of nitrogen-rich carbon materials with multiple beneficial properties in crystalline structures …

Application of two-dimensional materials as anodes for rechargeable metal-ion batteries: A comprehensive perspective from density functional theory simulations

Y Bahari, B Mortazavi, A Rajabpour, X Zhuang… - Energy Storage …, 2021 - Elsevier
Rechargeable lithium-ion batteries (LIBs) have been serving as one the most critical
components of fast growing technologies, such as the mobile electronic and electrified …

Boron-doped g-CN monolayer as a promising anode for Na/K-ion batteries

X Xia, H Yin, Y Zhang, S Huang - Surfaces and Interfaces, 2023 - Elsevier
Graphitic carbon nitride (C x N y) has a two-dimensional structure similar to N-doped
graphene, which is nitrogen-rich and contains porous defect sites that can serve as atomic …

Reaction mechanism and structural evolution of fluorographite cathodes in solid‐State K/Na/Li batteries

Z Ding, C Yang, J Zou, S Chen, K Qu, X Ma… - Advanced …, 2021 - Wiley Online Library
Fluorographites (CFx) are ultrahigh‐energy‐density cathode materials for alkaline‐metal
primary batteries. However, they are generally not rechargeable. To elucidate the reaction …

Holey graphite: A promising anode material with ultrahigh storage for lithium-ion battery

C Yang, X Zhang, J Li, J Ma, L Xu, J Yang, S Liu… - Electrochimica …, 2020 - Elsevier
Recently, the 2019 Nobel prize in chemistry awards to three pioneers in the lithium-ion
batteries (LIBs). However, the most commercially used anode for LIBs is still graphite, which …

Is graphite nanomesh a promising anode for the Na/K-Ions batteries?

C Yang, X Sun, X Zhang, J Li, J Ma, Y Li, L Xu, S Liu… - Carbon, 2021 - Elsevier
Nowadays, the development of promising anodes for Na and K ion batteries (NIB and KIB)
has got great attention due to their sustainable and renewable energy applications. Graphite …

Potential Applications of MoS2/M2CS2 (M = Ti, V) Heterostructures as Anode Materials for Metal-Ion Batteries

X Yuan, Z Chen, B Huang, Y He… - The Journal of Physical …, 2021 - ACS Publications
We designed MoS2/M2CS2 (M= Ti, V) heterostructures and investigated their
electrochemical performances to evaluate their possibility to serve as anode materials for …

Bilayer and Trilayer C3N/Blue-Phosphorene Heterostructures as Potential Anode Materials for Potassium-Ion Batteries

A Khodadadi, AK Nair, CM Da Silva, CH Amon - ACS omega, 2023 - ACS Publications
Two-dimensional (2D) van der Waals heterostructures outperform conventional anode
materials for postlithium-ion batteries in terms of mechanical, thermal, and electrochemical …

Spontaneous Dumbbell Formations via Surface Functionalization of the C3N Monolayer with Versatile Electronic and Mechanical Properties

S Jana, D Mondal, R Roy, S Kanungo… - The Journal of Physical …, 2023 - ACS Publications
This article theoretically explores the formation of dumbbell (DB)-like structures by elemental
adsorption on the recently synthesized C3N monolayer. Owing to the repulsion from N …

Mn2NO2 MXene as a promising anode material for metal ion batteries: A first-principles study

P Gong, X Zhang, F Liu, K Yao, S Zhu - Surfaces and Interfaces, 2022 - Elsevier
Two-dimensional material, MXene, is useful as the electrode for ion batteries because of
high conductivity and predominantly active two-dimensional surface. Nevertheless, only a …