title: Controlling Surface Termination and Facet Orientation in Cu2O Nanoparticles for High Photocatalytic Activity: A Combined Experimental and Density Functional Theory Study.
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 Cu-terminated Cu2O (100) surface is due to the high energy barrier of holes at the surface region.
authors.affiliation: Department of Engineering, University of Cambridge , Cambridge CB3 0FA, U.K.
authors.forename: Yang
authors.identifier: http://orcid.org/0000-0001-5425-5920
authors.initials: Y
authors.lastname: Su
authors.affiliation: Department of Engineering, University of Cambridge , Cambridge CB3 0FA, U.K.
authors.forename: Hongfei
authors.identifier: http://orcid.org/0000-0002-8456-5361
authors.initials: H
authors.lastname: Li
authors.affiliation: Department of Engineering, University of Cambridge , Cambridge CB3 0FA, U.K.
authors.forename: Hanbin
authors.initials: H
authors.lastname: Ma
authors.affiliation: Department of Engineering, University of Cambridge , Cambridge CB3 0FA, U.K.
authors.forename: John
authors.initials: J
authors.lastname: Robertson
authors.affiliation: Department of Engineering, University of Cambridge , Cambridge CB3 0FA, U.K.
authors.forename: Arokia
authors.initials: A
authors.lastname: Nathan
keywords: DFT; cuprous oxide; facet orientation; photocatalyst; surface termination