A high-throughput screening toward efficient nitrogen fixation: Transition metal single-atom catalysts anchored on an emerging π–π conjugated graphitic carbon …

Q Zhang, X Wang, F Zhang, C Fang… - ACS Applied Materials …, 2023 - ACS Publications
TM-N x is becoming a comforting catalytic center for sustainable and green ammonia
synthesis under ambient conditions, resulting in increasing interest in single-atom catalysts …

High-performance screening of carbon-nitride single-atom catalysts for oxygen electrode reaction in rechargeable metal–air batteries

Y Li, Y Feng, D Zheng, X Zhao, Y Zhou, X Fu… - Chemical Engineering …, 2023 - Elsevier
The sluggish kinetics of the oxygen reduction reaction (ORR) and oxygen evolution reaction
(OER), which are the oxygen electrode reactions, impede further advancements in metal–air …

A novel porous graphitic carbon nitride (gC 7 N 3) substrate: Prediction of metal-based π–d conjugated nanosheets toward the highly active and selective …

X Wang, Q Zhang, W Hao, C Fang, J Zhou… - Journal of Materials …, 2022 - pubs.rsc.org
The two-dimensional (2D) graphitic carbon nitride skeleton offers rich hollow sites for stably
anchoring transition-metal (TM) atoms to promote single-atom catalysis, which is expected to …

Complete list of valley linear Weyl point phonons in two dimensions

M Zhong, H Liu, J Wang, C Xie, H Yuan, Z Zhang… - Physical Review B, 2023 - APS
The discovery of topological quantum states in two-dimensional (2D) systems is one of the
most promising advancements in condensed matter physics. Linear Weyl point (LWP) …

BN Polymorphs in Hexagonal 2–7 Stacking Orders: First-Principles and High-Throughput Study

Q Fan, R Zhao, Y Zhao, Y Song, S Yun - Crystal Growth & Design, 2023 - ACS Publications
BN polymorphs are important basic materials in superhard materials, as well as in other
industrial fields and in microelectronics. The ground-state phase of BN polymorphs has a 3C …

2D Homogeneous Holey Carbon Nitride: An Efficient Anode Material for Li‐ion Batteries With Ultrahigh Capacity

A Ghosh, S Mandal, P Sarkar - ChemPhysChem, 2022 - Wiley Online Library
In present day Li‐ion batteries (LIBs) is the most successful and widely used rechargeable
batteries. The continuous effort is going on in finding suitable electrode material for LIBs for …

An emerging direct monolayer δ-AlP3: High stability, desirable carrier mobility, NO2-sensitive sensing performance, and superior catalytic properties toward the …

Q Zhang, X Wang, F Zhang, J Zhou - Applied Surface Science, 2022 - Elsevier
Based on density functional theory calculations and elemental mutation, this paper proposes
a novel two-dimensional AlP 3 allotrope, realized by monolayer δ-AlP 3. Its good stability …

Coordination environments build up and tune a superior synergistic “genome” toward novel trifunctional (TM-NxO4−x)@gC16N3-H3: High-throughput …

C Fang, X Wang, Q Zhang, X Zhang, C Shi, J Xu… - Nano Research, 2024 - Springer
Emerging as a prominent area of focus in energy conversion and storage technologies, the
development of highly active metal-based single-atom catalysts (SACs) holds great …

Highly polymerized wine-red carbon nitride to enhance photoelectrochemical water splitting performance of hematite

H Tan, W Peng, T Zhang, Y Han, L Yin… - The Journal of …, 2021 - ACS Publications
Polymeric carbon nitride photocatalyst has attracted much attention due to its visible light
response and high chemical stability. However, bulk carbon nitride has a wide band gap …

Prediction of two-dimensional C 3 N 2 semiconductors with outstanding stability, moderate band gaps, and high carrier mobility

L Li, R Tan, Y Ouyang, X Wei, Z Tang - Dalton Transactions, 2024 - pubs.rsc.org
Two-dimensional (2D) semiconductors with suitable band gaps, high carrier mobility, and
environmental stability are crucial for applications in the next generation of electronics and …