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Francis Opaku

Francis Opaku

University of Johannesburg, South Africa

Title: Enhancing the photocatalytic activity for pollutant degradation and H2 evolution by modifying ZrO2 with nanoclusters of BiVO3, Ag3PO4, SrTiO3 and WO3: A first-principles study

Biography

Biography: Francis Opaku

Abstract

Environmental pollution and energy exhaustion has received much interest both in scientific and industrial research fields. For this reason, tremendous efforts are made to design novel environmentally friendly non-polluting and sustainable energy storage photocatalysts for efficient solar energy harvesting and conversion. Semiconductor-based photocatalysis has received increasing attention in energy storage and environmental remediation process due to the abundantly solar energy. For this purpose, several heterostructures using BiVO4, Ag3PO4, SrTiO3 and WO3 monolayers coupled with ZrO2 nano-cluster are designed to examine their potential applications in energy storage and degradation of pollutants using density functional theory calculations for the first time. Moreover, the underlying mechanism, band edge positions, optical and electronic properties of the ZrO2-basedheterostructures are evaluated. The results displayed that the calculated band gap of the heterostructures is reduced compared to the pure ZrO2, which favors redshift absorption. A type-I band alignment was attained for the BiVO4/ZrO2, Ag3PO4/ZrO2 and WO3/ZrO2 hetero-structures. More importantly, the type-II staggered band alignment formed in the SrTiO3/ZrO2 heterostructure restrained the charge recombination rate of the photoinduced carrier charges, as well as enhancing the photocatalytic activity. Our results display efficient charge separation and visible light response of the BiVO4/ZrO2, Ag3PO4/ZrO2, WO3/ZrO2 and SrTiO3/ZrO2 heterostructures. In particular, suitable band alignment of SrTiO3/ZrO2 with enough driving forces for charge carrier transfer show overall water splitting and degradation of pollutant in which SrTiO3 acted as the charge separation center. Thus, the SrTiO3/ZrO2 heterostructure emerges as a new type of ZrO2-based photocatalyst for efficient solar energy applications. Furthermore, h+, HO• and O2−• radicals played a major role in the photocatalysis process. Finally, possible charge separation and photocatalytic mechanisms of BiVO4/ZrO2, Ag3PO4/ZrO2, WO3/ZrO2 and SrTiO3/ZrO2 heterostructures are proposed.

 

Recent Publications:

  1. Boateng T K, Opoku F, Acquaah S O, Akoto O (2016) Groundwater quality assessment using statistical approach and water quality index in Ejisu-Juaben Municipality, Ghana. Environmental Earth Sciences 75:1-14.
  1. Nkansah M A, Opoku F, Ackumey A A (2016) Risk assessment of mineral and heavy metal content of selected tea products from the Ghanaian market. Environ. Monit. Assess 188: 1-11.
  1. Nkansah M A, Opoku F, Ephraim J H, Wemegah D D, Tetteh L P (2016) Characterization of beauty salon wastewater from Kwame Nkrumah University of Science and Technology, Kumasi, Ghana, and its surrounding communities. Environ. Health Insights 10: 147.
  2. Opoku F, Asare-Donkor N K, Adimado A A (2015) Quantum mechanical study of the kinetics, mechanisms and thermodynamics of the gas-phase decomposition of Pb[(iPr)2PSSe]2 single-source precursor. J. Organomet. Chem. 787:33-43.
  1. Opoku F, Asare-Donkor N K, Adimado A A (2014) Theoretical study of the gas-phase decomposition of Pb[(C6H5)2PSSe]2 single-source precursor for the chemical vapor deposition of binary and ternary lead chalcogenides. Can. J. Chem. 93: 317-325.