Photocarrier Dynamics of Two-Dimensional Aza-Fused Covalent Organic Frameworks as Bifunctional Photocatalysts toward Overall Water Splitting DOI

Priya Das,

Atish Ghosh, Pranab Sarkar

et al.

ACS Applied Materials & Interfaces, Journal Year: 2024, Volume and Issue: 16(45), P. 62043 - 62051

Published: Oct. 31, 2024

Designing high-efficiency bifunctional photocatalysts toward photoinduced overall water splitting is one of the most promising and challenging research directions for clean energy generation. By employing static electronic structure calculation nonadiabatic molecular dynamics (NAMD) simulation, we herein established a recently synthesized two-dimensional (2D) aza-fused covalent organic framework (aza-COF) as potential photocatalyst reactions. Our calculated results reveal that overpotentials hydrogen evolution reaction oxygen are only 0.06 0.31 V, respectively, at pH = 4. The photoexcited charge carriers studied through NAMD simulation predicts electron–hole recombination time (25.15 ns), this confirms photogenerated electron hole migrate to active sites occurrence before they recombine. Therefore, our suggest 2D aza-COFs exhibit great metal-free single-material under visible light.

Language: Английский

Photocatalytic Water Splitting Performance of ScTeI Monolayer with Janus Structure: A First-Principles Study DOI
Xin Lin, Rundong Wan, Zhengfu Zhang

et al.

Materials Today Communications, Journal Year: 2025, Volume and Issue: unknown, P. 112238 - 112238

Published: March 1, 2025

Language: Английский

Citations

0
Linkages conversion of imine to amide promotes photocatalytic overall water splitting in Two-Dimensional covalent organic frameworks: The role of polarity effects DOI

Liqun Song,

Zhonghai Lin, Zhihua Zhang

et al.

Journal of Catalysis, Journal Year: 2025, Volume and Issue: unknown, P. 116118 - 116118

Published: April 1, 2025

Language: Английский

Citations

0
Dual-type-II photocatalytic overall water splitting in a single covalent organic frameworks monolayer with polarized linkage DOI
Chonggui Zhong,

Liqun Song,

Xiangqian Lu

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 127, P. 331 - 338

Published: April 14, 2025

Language: Английский

Citations

0
Photocarrier Dynamics of Two-Dimensional Aza-Fused Covalent Organic Frameworks as Bifunctional Photocatalysts toward Overall Water Splitting DOI

Priya Das,

Atish Ghosh, Pranab Sarkar

et al.

ACS Applied Materials & Interfaces, Journal Year: 2024, Volume and Issue: 16(45), P. 62043 - 62051

Published: Oct. 31, 2024

Designing high-efficiency bifunctional photocatalysts toward photoinduced overall water splitting is one of the most promising and challenging research directions for clean energy generation. By employing static electronic structure calculation nonadiabatic molecular dynamics (NAMD) simulation, we herein established a recently synthesized two-dimensional (2D) aza-fused covalent organic framework (aza-COF) as potential photocatalyst reactions. Our calculated results reveal that overpotentials hydrogen evolution reaction oxygen are only 0.06 0.31 V, respectively, at pH = 4. The photoexcited charge carriers studied through NAMD simulation predicts electron–hole recombination time (25.15 ns), this confirms photogenerated electron hole migrate to active sites occurrence before they recombine. Therefore, our suggest 2D aza-COFs exhibit great metal-free single-material under visible light.

Language: Английский

Citations

3