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The dual-defected SnS2 monolayers: Promising 2D photocatalysts for overall water splitting

Abstract

Photocatalytic water splitting is a promising way to produce hydrogen fuel from solar energy. In this regard, the search for new photocatalytic materials that can efficiently split water into hydrogen is essential. Here, using first-principles simulations, we demonstrate that the dual-defected SnS2 (Ni-SnS2-VS), by both single-atom nickel doping and sulfur monovacancy, becomes a promising two-dimensional photocatalyst compared with the SnS2. The Ni-SnS2-VS monolayer, in particular, exhibits a suitable band alignment that perfectly overcomes the redox potentials for overall water splitting. The dual-defected monolayer displays remarkable photocatalytic activity, spatially separated carrier, broadened optical absorption spectrum, and enhanced adsorption energy of H2O. Therefore, dual-defected SnS2 monolayer can serve as an efficient photocatalyst for overall water splitting to produce hydrogen fuel. Furthermore, the novel dual-defect method can be an effective strategy to enhance the photocatalytic behavior of 2D materials; it may pave inroads in the development of solar-fuel generations

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Publication details

The article was received on 22 Aug 2019, accepted on 08 Nov 2019 and first published on 08 Nov 2019


Article type: Paper
DOI: 10.1039/C9CP04649F
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

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    The dual-defected SnS2 monolayers: Promising 2D photocatalysts for overall water splitting

    B. Sainbileg, Y. Lai, L. Chen and M. Hayashi, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C9CP04649F

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