January 1, 2025Chemical ScienceOpen Access

Revealing the photocatalytic dissociation of water molecules on rutile TiO₂ surface via hybrid functional based linear response time-dependent density functional theory

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Water oxidation produces O2 through thermocatalysis, while H2O2 is desorbed via photoexcitation, showing dual mechanism.
The process involves a high energy barrier, and the hybrid functional based linear response time-dependent density functional theory highlights this dynamics.
Assessing the photocatalytic behaviors of rutile TiO2 contributes to understanding surface reactions in energy applications.
These findings may enable advancements in photocatalysis for renewable energy and efficient water splitting applications.

Implication

Analysis reveals that photocatalytic water oxidation on rutile TiO2 involves thermocatalysis and photoexcitation.

Abstract

Dual mechanisms of water oxidation on rutile TiO 2 are revealed via LR-TDDFT: O 2 forms through thermocatalysis, while H 2 O 2 desorption proceeds via photoexcitation to overcome a high energy barrier.

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Cite This Study

Wang et al. (2025) studied this question.

synapsesocial.com/papers/68af540fad7bf08b1eadb330 https://doi.org/10.1039/d5sc02736e

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Implication

Analysis reveals that photocatalytic water oxidation on rutile TiO2 involves thermocatalysis and photoexcitation.

Revealing the photocatalytic dissociation of water molecules on rutile TiO₂ surface via hybrid functional based linear response time-dependent density functional theory

Key Points

Implication

Abstract

Discussion

Cite This Study

Revealing the photocatalytic dissociation of water molecules on rutile TiO₂ surface via hybrid functional based linear response time-dependent density functional theory

Key Points

Implication

Abstract

Discussion

Cite This Study

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