Niveen W. Assaf
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View article: Atomistic Thermodynamics of Water over Actinide Oxide Surfaces:Implications on Stabilities and Morphologies
Atomistic Thermodynamics of Water over Actinide Oxide Surfaces:Implications on Stabilities and Morphologies Open
The surface free energy diagrams of water adsorption on the low-index surfaces of UO2 and PuO2 were calculated using the ab initio atomistic thermodynamics technique. The phase diagrams of both UO2(100) and PuO2(100) surfaces show that the…
View article: Interaction of Br with Cu(100) surface: adsorption and thermodynamics stability study
Interaction of Br with Cu(100) surface: adsorption and thermodynamics stability study Open
Inclusion of van der Waals corrections significantly enhances the binding energies of Br on the Cu(100) surface, with higher Br chemical potential promoting more stable Br/Cu(100) configurations, among which the hollow site at 0.75 ML cove…
View article: Structural properties of alumina surfaces and their roles in the synthesis of environmentally persistent free radicals (EPFRs)
Structural properties of alumina surfaces and their roles in the synthesis of environmentally persistent free radicals (EPFRs) Open
Alumina oxides have been widely utilised as independent catalysts or as support materials for other catalysts. From an environmental perspective, alumina nanoclusters dispersed on surfaces of particulate matter PM 12 , generated from vario…
View article: Toward atomic-based understanding of some reactive and non-reactive surfaces
Toward atomic-based understanding of some reactive and non-reactive surfaces Open
The thesis is composed of two broad themed sections with the underlying aim of understanding on a precise atomic basis, the electronic and structural factors governing the reactive and non-reactive surfaces of two metal oxides belonging to…
View article: Formation of environmentally-persistent free radicals (EPFR) on α-Al<sub>2</sub>O<sub>3</sub> clusters
Formation of environmentally-persistent free radicals (EPFR) on α-Al<sub>2</sub>O<sub>3</sub> clusters Open
This study explores the role of alumina clusters assume an important role in catalyzing formation of notorious environmental persistent free radicals (EPFRs).