Browsing by Subject "DFT + U method"

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Enhancing photocatalytic activity for hydrogen production and pollutant degradation by modifying tetragonal ZrO2 with monolayers slab surface of BiVO4, Ag3PO4, SrTiO3 and WO3: a first-principles study

Opoku, Francis; Van Sittert, Cornelia Gertina Catharina Elizabeth; Govender, Krishna Kuben; Govender, Penny Poomani (Elsevier, 2017)

Semiconductor-based photocatalysis has received increasing attention in energy storage and environmental remediation process due to the abundant solar energy. For this purpose, heterostructures of ZrO2 coupled with BiVO4, ...