Machine Learning Accelerated Discovery of Covalent Organic Frameworks for Environmental and Energy Applications

Environmental Science & Technology, Год журнала: 2025, Номер unknown

Опубликована: Март 30, 2025

Covalent organic frameworks (COFs) are porous crystalline materials obtained by linking ligands covalently. Their high surface area and adjustable pore sizes make them ideal for a range of applications, including CO2 capture, CH4 storage, gas separation, catalysis, etc. Traditional methods material research, which mainly rely on manual experimentation, not particularly efficient, while with advancements in computer science, high-throughput computational screening based molecular simulation have become crucial discovery, yet they face limitations terms resources time. Currently, machine learning (ML) has emerged as transformative tool many fields, capable analyzing large data sets, identifying underlying patterns, predicting performance efficiently accurately. This approach, termed "materials genomics", combines ML to predict design high-performance materials, significantly speeding up the discovery process compared traditional methods. review discusses functions screening, design, prediction COFs highlights their applications across various domains like thereby providing new research directions enhancing understanding COF applications.

Язык: Английский

---

Photochromic radical states in 3D covalent organic frameworks with zyg topology for enhanced photocatalysis

National Science Review, Год журнала: 2024, Номер 11(7)

Опубликована: Май 21, 2024

Covalent-organic frameworks (COFs) with photoinduced donor-acceptor (D-A) radical pairs show enhanced photocatalytic activity in principle. However, achieving long-lived charge separation COFs proves challenging due to the rapid recombination. Here, we develop a novel strategy by combining [6 + 4] nodes construct

Язык: Английский

---

Structural Design of Covalent Organic Frameworks and Their Recent Advancements in Carbon Capture Applications: A Review

Carbon Capture Science & Technology, Год журнала: 2025, Номер unknown, С. 100370 - 100370

Опубликована: Янв. 1, 2025

Язык: Английский

---

Three-Dimensional Covalent Organic Frameworks Containing Diverse Nitrogen Sites for Gold Adsorption

Chemistry of Materials, Год журнала: 2025, Номер unknown

Опубликована: Март 25, 2025

Язык: Английский

---

Microwave assisted cobalt incorporated covalent organic frameworks as cathode material for asymmetric supercapacitor device

Journal of Alloys and Compounds, Год журнала: 2023, Номер 970, С. 172634 - 172634

Опубликована: Окт. 27, 2023

Язык: Английский

---

Mitigating the Shuttle Effect: 3D Covalent Organic Frameworks Anchoring Polysulfides for High-Performance Lithium–Sulfur Batteries

Chemistry of Materials, Год журнала: 2024, Номер 36(5), С. 2412 - 2419

Опубликована: Фев. 27, 2024

Lithium–sulfur batteries (LSBs) are promising candidates for next-generation high-performance due to their high energy density, low cost, and environmental friendliness. However, issues such as active material utilization, volume expansion, serious shuttle effect have severely restricted practical application. Herein, two 3D covalent organic frameworks (COFs), TFPB-TAA TFPB-TAB with pto topology, synthesized applied cathodes materials in LSBs. The abundant porosity the structure helps inhibit enables uniform sulfur distribution. Density functional theory calculations predict strong polysulfide adsorption capacity. Impressive initial capacities of 1288 mA h/g 1192 achieved at 0.1C along exceptional capacity retentions 69.3 73.5% 0.5C after 400 cycles. This work provides new insights into design COFs advanced

Язык: Английский

---

Functionalization of Covalent Organic Frameworks with Cyclopentadienyl Cobalt for C2H2/CO2 Separation

Angewandte Chemie, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 5, 2024

Abstract Emerging covalent organic frameworks (COFs) have received great attention for their unique features, but the limited building blocks restrict structural diversity and performance exploration. Reticular chemistry provides guidance expansion regulation of COFs. Herein, we constructed two novel two‐dimensional (2D) COFs functionalized with cyclopentadienyl cobalt, denoted as UPC‐COF‐1 UPC‐COF‐2, via [4+2] imine condensation diamine different length. Theoretical simulations combined experimental results reveal that shorter blocks, narrower pore sizes, stronger host–guest interactions has better C 2 H /CO separation performance. In addition, can maintain stability in presence water vapor methane impurities. This work a new evidence isoreticular modular tunable blocks.

Язык: Английский

---

Functionalization of Covalent Organic Frameworks with Cyclopentadienyl Cobalt for C2H2/CO2 Separation

Angewandte Chemie International Edition, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 5, 2024

Emerging covalent organic frameworks (COFs) have received great attention for their unique features, but the limited building blocks restrict structural diversity and performance exploration. Reticular chemistry provides guidance expansion regulation of COFs. Herein, we constructed two novel two-dimensional (2D) COFs functionalized with cyclopentadienyl cobalt, denoted as UPC-COF-1 UPC-COF-2, via [4+2] imine condensation diamine different length. Theoretical simulations combined experimental results reveal that shorter blocks, narrower pore sizes, stronger host-guest interactions has better C

Язык: Английский

---

Designing covalent organic frameworks for environmental remediation: Photocatalytic strategies for water treatment

Sustainable materials and technologies, Год журнала: 2025, Номер unknown, С. e01470 - e01470

Опубликована: Май 1, 2025

Язык: Английский

---

Efficient oxygen reduction through metal-free 3D covalent organic frameworks: a novel approach

Science China Materials, Год журнала: 2024, Номер 67(11), С. 3589 - 3595

Опубликована: Авг. 23, 2024

Язык: Английский

---