Abstract
While the low-index planes of Wurtzite ZnO, such as {0001} and {101¯0} are well-understood, the high-index crystal surfaces have not yet been thoroughly researched despite possessing structural characteristics that make them suitable for many important surface chemistry processes. The high surface energy of high-index ZnO crystal surfaces makes synthesis challenging to achieve due to their instability during crystal growth. In this work, we present a combined experimental and theoretical analysis of growth and photocatalytic activity of ZnO high-index crystal facets. Density functional theory calculations are performed to determine the thermodynamic conditions necessary to stabilize the high-energy semi-polar {112¯2} facets of pyramidal ZnO nanostructures grown via chemical vapor deposition (CVD). The photocatalytic properties of as-synthesized nanopyramidal structures for water splitting applications showed a 73% improved photocatalytic performance compared to CVD-grown hexagonal ZnO nanorods with dominating low-index {101¯0} facets.
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