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 …

Recent developments of two-dimensional anode materials and their composites in lithium-ion batteries

Z **ao, R Wang, D Jiang, Z Qian, Y Li… - ACS Applied Energy …, 2021 - ACS Publications
Current mature commercial anode materials of lithium-ion batteries (LIBs), such as graphite
and Li4Ti5O12, have been unable to meet the rapidly growing demand for high storage …

Structure search of two-dimensional systems using CALYPSO methodology

P Gao, B Gao, S Lu, H Liu, J Lv, Y Wang, Y Ma - Frontiers of Physics, 2022 - Springer
The dimensionality of structures allows materials to be classified into zero-, one-, two-, and
three-dimensional systems. Two-dimensional (2D) systems have attracted a great deal of …

GaN/graphene heterostructures as promising anode materials for Li-ion batteries

J Wu, B Liu, X **a, Z Wang, Y Zhang, S Huang - Surfaces and Interfaces, 2023 - Elsevier
In this research, the properties of GaN monolayer, defective GaN monolayer with N
vacancies (GaN-V N), and van der Waals (vdW) heterostructures composed of them and …

Theoretical study of p-block metal–nitrogen–carbon single-atom catalysts for the oxygen reduction reaction

H Hu, P Zhang, BB **ao, JL Mi - Catalysis Science & Technology, 2022 - pubs.rsc.org
Systematic theoretical research on the catalytic behaviors of p-block metal (PM)-based PM–
N4 moieties is desirable to guide the design and synthesis of PM–N–C single-atom catalysts …

A boron-exposed TiB 3 monolayer with a lower electrostatic-potential surface as a higher-performance anode material for Li-ion and Na-ion batteries

R Li, Y Wang, LC Xu, J Shen, W Zhao, Z Yang… - Physical Chemistry …, 2020 - pubs.rsc.org
The lack of high-performance anode materials has become a major obstacle to the
development of Li-and Na-ion batteries. Recently, 2D transition metal borides (eg MBenes) …

MoS2/C3N heterostructure: a promising anode material for Lithium-ion batteries

J He, Z Jiao - Applied Surface Science, 2022 - Elsevier
With the emerging of diverse two-dimensional materials, more and more heterostructures
composed of different two-dimensional materials are expected as potential candidates for …

Two-dimensional BC as a potential anode material for Mg-ion batteries with extremely high theoretical capacity

GT Kasprzak, AP Durajski - Scientific Reports, 2022 - nature.com
The development of new high-capacity anode materials using ions other than lithium as a
charge carrier is one of the essential strategies in searching for next-generation high …

Metallic two-dimentional penta-PC2 structure with excellent electrical conductivity as superior anode material for both Li and Na ion batteries

W Liu, X Zu, Y Zhou, H Deng - Applied Surface Science, 2022 - Elsevier
Abstract Two-dimentional (2D) structures have been known as the potential candidates of
electrode materials in lithium (Li) and sodium (Na) ion batteries. Recently, as a unique family …

A graphene-like semiconducting BC 2 P monolayer as a promising material for a Li-ion battery and CO 2 adsorbent

X Fu, X Cheng, C He, J Lin, W Liao, L Li… - Physical Chemistry …, 2023 - pubs.rsc.org
Searching for high-performance anode materials and CO2 adsorption materials are key
factors for next-generation renewable energy technologies and mitigation of the greenhouse …