Single-atom loaded BTEA-COF for enhanced visible-light photocatalytic H2 production: Insights from first-principles and real-time TDDFT calculations

Xiao-Fang Li; Jing-Hua Guo; Ningning Zhang; Gang Chen

doi:10.1039/d5cp04147c

January 1, 2026Physical Chemistry Chemical Physics

Single-atom loaded BTEA-COF for enhanced visible-light photocatalytic H2 production: Insights from first-principles and real-time TDDFT calculations

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Key Points

This study aims to uncover the mechanisms of visible-light-driven H2 production using BTEA-COF loaded with transition metals.
Utilized first-principles calculations to analyze BTEA-COF structure and properties.
Employed real-time time-dependent density functional theory (rt-TDDFT) for detailed mechanism insights.
Examined 11 different transition-metal loaded configurations.
Identified optimal transition metal for H2 production enhancement.
Showed significant improvement in photocatalytic activity under visible light.
Demonstrated feasible pathways for H2 generation through electron excitation processes.

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Implication

First-principles calculations reveal mechanisms for enhanced H2 production in BTEA-COF, suggesting efficient photocatalysts.

Abstract

In this study, we employed the first-principles and real-time time-dependent density functional theory (rt-TDDFT) calculations to investigate the mechanism of visible-light-driven photocatalytic H2 production on transition-metal loaded BTEA-COF. Among 11...

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Li et al. (2026) studied this question.

synapsesocial.com/papers/698c1cd3267fb587c655f8ed https://doi.org/10.1039/d5cp04147c

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Single-atom loaded BTEA-COF for enhanced visible-light photocatalytic H2 production: Insights from first-principles and real-time TDDFT calculations

Key Points

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Implication

Abstract

Discussion

Cite This Study

Single-atom loaded BTEA-COF for enhanced visible-light photocatalytic H2 production: Insights from first-principles and real-time TDDFT calculations

Key Points

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Implication

Abstract

Discussion

Cite This Study

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