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Controlling Surface Termination and Facet Orientation in Cu$_2$O Nanoparticles for High Photocatalytic Activity: A Combined Experimental and Density Functional Theory Study

Published version
Peer-reviewed

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Authors

Su, Y 
Robertson, J 
Nathan, A 

Abstract

Cu2O nanoparticles with controllable facets are of great significance for photocatalysis. In this work, the surface termination and facet orientation of Cu2O nanoparticles are accurately tuned by adjusting the amount of hydroxylamine hydrochloride and surfactant. It is found that Cu2O nanoparticles with Cu-terminated (110) or (111) surfaces show high photocatalytic activity, while other exposed facets show poor reactivity. Density functional theory simulations confirm that sodium dodecyl sulfate surfactant can lower the surface free energy of Cu-terminated surfaces, increase the density of exposed Cu atoms at the surfaces and thus benefit the photocatalytic activity. It also shows that the poor reactivity of the Cuterminated Cu2O (100) surface is due to the high energy barrier of holes at the surface region.

Description

Keywords

DFT, cuprous oxide, facet orientation, photocatalyst, surface termination

Journal Title

ACS Applied Materials & Interfaces

Conference Name

Journal ISSN

1944-8244
1944-8252

Volume Title

9

Publisher

American Chemical Society
Sponsorship
Engineering and Physical Sciences Research Council (EP/M013650/1)
This work was funded by the Engineering and Physical Sciences Research Council under Project EP/M013650/1