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Issue 12, 2020
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A promising photocatalyst for water-splitting reactions with a stable sandwiched P4O2/black phosphorus heterostructure and high solar-to-hydrogen efficiency

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Abstract

Black phosphorus (BP) is a promising two-dimensional (2D) semiconductor, because of its tunable band gap and high hole mobility; however, its easy degradation under atmospheric conditions largely limits its application in photocatalytic water-splitting reactions. To overcome this disadvantage, we proposed a strategy for designing sandwiched P4O2-encapsulated BP (P4O2/BP) 2D materials, considering the automatic formation and high stability of P4O2 in air. We systematically considered five different packing models involving twenty sandwiched P4O2/BP systems using first-principles calculations. Through the triple screening process of 20 sandwiched P4O2/BP systems, we found that the O-1-P system with intrinsic electric field ingeniously combines all the desired features for photocatalytic water-splitting reactions, including small direct band gap (1.34 eV), low exciton binding energy, high hole mobility and ultrahigh solar-to-hydrogen efficiency as high as 22.77%. Through Gibbs free energy calculations, the active sites and possible reaction pathways of full water-splitting reactions were also confirmed. Our work offers useful guidance for designing and fabricating stable 2D materials with high performance for application in photocatalytic water-splitting reactions.

Graphical abstract: A promising photocatalyst for water-splitting reactions with a stable sandwiched P4O2/black phosphorus heterostructure and high solar-to-hydrogen efficiency

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Supplementary files

Article information


Submitted
22 Nov 2019
Accepted
19 Feb 2020
First published
20 Feb 2020

Nanoscale, 2020,12, 6617-6623
Article type
Communication

A promising photocatalyst for water-splitting reactions with a stable sandwiched P4O2/black phosphorus heterostructure and high solar-to-hydrogen efficiency

B. Lu, X. Zheng and Z. Li, Nanoscale, 2020, 12, 6617
DOI: 10.1039/C9NR09942E

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