https://nova.newcastle.edu.au/vital/access/ /manager/Index en-au 5 https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:7984 Sat 24 Mar 2018 08:35:50 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:18604 Sat 24 Mar 2018 08:01:03 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:28811 2O has many prominent industrial and environmental applications. This study represents detailed density-functional theory calculations investigating the adsorption of a water molecule on a Cu₂O(110):CuO surface; one of the two most stable Cu₂O surfaces under practical catalytic conditions of temperatures and pressures. We report herein structural geometries and binding energies for all plausible molecular and dissociative interaction of HO with the surface. The water molecule is found to interact weakly with the Cu₂O(110):CuO surface, forming several vertical and flat orientations where the latter was found to offer the most preferred site with a binding energy at 0.389 eV. Dissociation of a water molecule on this surface is found to incur a modest endothermcity of 0.71 eV. PACS Nos.: 73.22.−f, 61.46.Df, 61.46.−w.]]> Sat 24 Mar 2018 07:38:25 AEDT ]]>