Computational modeling of green hydrogen generation from photocatalytic H2S splitting: Overview and perspectives

YT Li and D Bahamon and M Sinnokrot and K Al-Ali and G Palmisano and LF Vega, JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS, 49, 100456 (2021).

DOI: 10.1016/j.jphotochemrev.2021.100456

Hydrogen plays an important role in developing a clean and sustainable future energy scenario. Substantial efforts to produce green hydrogen from water splitting, biomass and hydrogen sulfide (H2S) have been made in recent years. H2S, naturally occurring or generated in fuel gas processing and industrial wastewater treatment, can be split into hydrogen and sulfur via photocatalysis. Although it is not as widely used as water splitting for green hydrogen production, this process is considered to be an appropriate and sustainable way to meet the future energy demands, adding value to H2S. Therefore, it is essential to understand how to improve the solar light utilization and splitting efficiency of H2S based on the existing technology and materials. Along with that effort, molecular modeling and theoretical calculations are indispensable tools to provide guidance to effectively design photocatalysts for improving hydrogen generation efficiency. In this review, we summarize the published work on H2S photocatalysis modeling and illustrate the use of different computational methods to gain more indepth insight into the reaction mechanisms and processes. Moreover, an overview of quantum mechanical and molecular simulation approaches combined with other modeling techniques, relevant to material science and catalysis design and applicable to H2S splitting is also presented. Challenges and future directions for developing H2S splitting photocatalysts are highlighted in this contribution, which is intended to inspire further simulation developments and experiments for H2S splitting, tailoring photocatalysts design towards highly efficient hydrogen production.

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