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density functional theory 1g-c3n4 1molecular dynamics 1optical properties 1water splitting 1

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cond-mat.mtrl-sci2026

Computational Study of Water Adsorption and Dissociative Mechanisms Impacting g-C3N4's Optical and Electronic Properties

Amil Aligayev, Ulkar Jabbarli, F. Javier Domınguez-Gutierrez +4

The paper uses first‑principles and tight‑binding simulations, plus reactive molecular dynamics, to study how water adsorption and dissociation affect the electronic and optical be…