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Water Oxidation Reaction Energetics on the Novel α-GeTe/SiCl Heterostructure: Type-II vs. Z-scheme and H2O2 Formation
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DOI：10.1039/D6TA04658D.png)
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Abstract
En 中文
The photocatalytic splitting of water facilitates solar driven production of H2; O2; and H2O2. In this study; we use Density Functional Theory and the Climbing-Image Nudged Elastic Band to investigate the structural-optoelectronic characteristics of a novel heterostructure; α-GeTe/SiCl; and the mechanism of the water oxidation reaction (WOR) on its surfaces. The heterostructure has a very small lattice mismatch of 0.18% and is thermodynamically stable with optimized lattice constant and interlayer spacing of 3.95 Å and 3.87 Å; respectively. It was found to exhibit a direct band gap of 1.00 eV and strong absorption in the visible range. The built-in electric field suggests that α-GeTe/SiCl may perform as a Z-scheme heterostructure; predicting OER to take place on the SiCl surface. However; a further analysis of WOR on both SiCl and α-GeTe surfaces suggests that water adsorbs more stably on α-GeTe and that WOR is also more favorable on α-GeTe. This indicates that for our material; WOR is more favorable on the side normally associated with type-II mechanism. This suggests that evaluating WOR on both sides of a staggered band heterostructure could be an important factor when one wants to design an ideal Z-scheme heterostructure photocatalyst. Moreover; the calculated energy barrier revealed that H2O2 formation through a new alternative pathway is possible on the α-GeTe surface. These results suggest that α-GeTe/SiCl might not be an optimal Z-scheme heterostructure despite the prediction based on the built-in electric field and that it could be a promising photocatalyst to synthesize H2O2 from the two-electron transfer of the WOR.
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