Engineering 2D materials for photocatalytic water-splitting from a theoretical perspective
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Date
2022
Journal Title
Journal ISSN
Volume Title
Publisher
Materials
Abstract
Splitting of water with the help of photocatalysts has gained a strong interest in the scientific
community for producing clean energy, thus requiring novel semiconductor materials to achieve highyield
hydrogen production. The emergence of 2D nanoscale materials with remarkable electronic and
optical properties has received much attention in this field. Owing to the recent developments in highend
computation and advanced electronic structure theories, first principles studies offer powerful
tools to screen photocatalytic systems reliably and efficiently. This review is organized to highlight
the essential properties of 2D photocatalysts and the recent advances in the theoretical engineering
of 2D materials for the improvement in photocatalytic overall water-splitting. The advancement
in the strategies including (i) single-atom catalysts, (ii) defect engineering, (iii) strain engineering,
(iv) Janus structures, (v) type-II heterostructures (vi) Z-scheme heterostructures (vii) multilayer
configurations (viii) edge-modification in nanoribbons and (ix) the effect of pH in overall watersplitting
are summarized to improve the existing problems for a photocatalytic catalytic reaction such
as overcoming large overpotential to trigger the water-splitting reactions without using cocatalysts.
This review could serve as a bridge between theoretical and experimental research on next-generation
2D photocatalysts.
Description
Keywords
first-principles theory; electronic structure; 2D materials; photocatalysts; water splitting