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Unveiling the Photocatalytic Potential of BiAgOS Solid Solution for Hydrogen Evolution Reaction
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DOI：10.3390/nano14231869.png)
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Abstract
En 中文
The growing emphasis on green energy has spurred momentum in research and development within the field of photocatalytic materials, particularly for green hydrogen production. Among the most abundant oxides on Earth, oxychalcogenides stand out for their cost-effectiveness and ease of synthesis. In this context, we present an investigation of the potential use of BiAgOS as an efficient photocatalyst for hydrogen generation. Utilizing density functional theory and ab initio molecular dynamics (AIMD) simulations, we computed its physical properties and assessed its photocatalytic performance. Specifically, using Heyd-Scuseria-Ernzerhof corrections, our calculations yielded an appropriate electronic gap of similar to 1.47 eV necessary for driving the water-splitting reaction. Additionally, we obtained a very high optical absorption coefficient of similar to 5 x 10(5)/cm(-1) and an estimation of hydrogen generation yield of similar to 289.56 mu mol center dot g(-1). These findings suggest that BiAgOS holds promise for enabling the development of cheap, reliable, and highly efficient photocatalysts for hydrogen production.
Keywords:
oxychalcogenides
BiAgOS
hydrogen production
density functional theory (DFT)
photocatalysis
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