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Browsing by Author "Govender, Krishna"

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Charge transport, interfacial interactions and synergistic mechanisms in BiNbO4/MWO4 (M = Zn and Cd) heterostructures for hydrogen production: insights from a DFT+U study

Author: Opoku, F ; Govender, Krishna ; Van Sittert, GCGE ; Govender, PP Date: Oct 2017 n the 21st century, the growing demand of global energy is one of the key challenges. The photocatalytic generation of hydrogen has attracted extensive attention to discuss the increasing global demand for sustainable and clean energy. However, ... Read more
Computational investigation of the binding characteristics of ß-amyloid fibrils

Author: Marondedze, EF ; Govender, Krishna ; Govender, PP Date: Jan 2020 Timely and accurate diagnosis of Alzheimer's disease (AD) remains a major challenge in the medical arena. β-amyloid (Aβ) imaging techniques such as positron emission tomography and single photon emission computed tomography require the use ... Read more
A DFT study of disperse yellow 119 degradation mechanism by hydroxyl radical attack

Author: Wahab, OO ; Olasunkanmi, LO ; Govender, Krishna ; Govender, PP Date: Dec 2018 Previous experimental studies had proposed two possible mechanisms, that is, N-N or C-N bond cleavage, for azo dye degradation. However, the relative feasibility of these mechanisms based on their energetics has not been properly explored. ... Read more
DFT Study of Skutterudite CoSb3 and In0.2Co4Sb12 Thermoelectric Heterostructures with 2D-WSe2

Author: Kiarii, EM ; Govender, Krishna ; Mamo, MA ; Govender, PP Date: Aug 2018 Recently, two–dimensional WSe2 transition–metal dichalcogenides have been used for novel electronic devices. However, its influence on the electronic and optical properties of thermoelectric Skutterudite CoSb3 and In0.2Co4Sb12 is unknown. ... Read more
A DFT study on the effect of supporting titania on silica graphene epoxy graphene and carbon nanotubes - Interfacial properties and optical response

Author: Kiarii, EM ; Govender, Krishna ; Ndung'u, PG ; Govender, PP Date: Aug 2017 A first principles study of the Titania is done as used in photo-catalysis to generate charge carries. Models of titania, silica, graphene, epoxy graphene monoxide, single wall Carbon nanotubes and their respective layer were studied in order ... Read more
DMol3/COSMO-RS prediction of aqueous solubility and reactivity of selected Azo dyes: Effect of global orbital cut-off and COSMO segment variation

Author: Wahab, OO ; Olasunkanmi, LO ; Govender, Krishna ; Govender, PP Date: Jan 2018 Aqueous solubility and reactivity of four azo dyes were investigated by DMol3/COSMO-RS calculation to examine the effects of global orbital cut-off and COSMO segment variation on the accuracies of theoretical solubility and reactivity. The ... Read more
The effects of two–dimensional TiSe2 on the thermoelectric, electronic and optical response of Yb14MnSb11/AlSb9Yb11 heterostructures – A theoretical study

Author: Kiarii, EM ; Govender, Krishna ; Mamo, MA ; Govender, PP Date: Jan 2019 Two–dimensional TiSe2, with Yb14MnSb11 and AlSb9Yb11 thermoelectric materials, were used to generate heterostructures. The electronic and optical calculations were done using the Materials Studio 2018 modelling software package, employing the ... Read more
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

Author: Opoku, F ; Govender, Krishna ; Van Sittert, CGCE ; Govender, PP Date: Oct 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, Ag3PO4, SrTiO3 and ... Read more
A first-principles study of half-Heusler intermetallic compound MgAgAs with 2D-TiC/2D-Mo2TiC composite material

Author: Kiarii, EM ; Govender, Krishna ; Mamo, MA ; Govender, PP Date: Oct 2018 The world reliance on non-renewable and depleted energy resources has made the search for renewable and sustainable energy more significant. However, a theoretical study is necessary to give a more elaborate investigation of the electronic ... Read more
The generation of charge carriers in semi conductors – A theoretical study

Author: Kiarii, EM ; Govender, Krishna ; Ndungu, PG ; Govender, PG Date: Apr 2017 A systematic study of electronic and optical properties of titanium dioxide under visible light was simulated using the first principles calculations. Both electronic and optical properties were studied. The findings support the application ... Read more
Hybrid DFT study of MWCNT/Zr-doped SrTiO3 heterostructure: Hydrogen production, electronic properties and charge Carrier mediator role of Zr4+ ion

Author: Opoku, F ; Govender, Krishna ; van Sittert, CGCE ; Govender, PP Date: Dec 2018 Over the past decade, remarkable efforts have been made to design low-cost, non-toxic, stable and efficient photocatalyst for water splitting. In the present work, an effective alternative approach to enhance hydrogen production of SrTiO(sub)3 ... Read more
Insights into the photocatalytic mechanism of mediator-free direct Z-scheme g-C3N4/Bi2MoO6(010) and g-C3N4/Bi2WO6(010) heterostructures: A hybrid density functional theory study

Author: Opoku, F ; Govender, Krishna ; Van Sittert, CGCE ; Govender, PP Date: Jan 2018 Graphite-like carbon nitride (g-C3N4)-based heterostructures have received much attention due to their prominent photocatalytic activity. The g-C3N4/Bi2WO6 and g-C3N4/Bi2MoO6 heterostructures, which follow a typical hetero-junction charge ... Read more
Melting point–solubility–structure correlations in chiral and racemic model cocrystals

Author: Kilinkissa, OEY ; Báthori, NB ; Govender, Krishna Date: Mar 2020 The impact of chirality is assessed via comparison of structural features and properties of binary cocrystals. 4,4'-Bipyridine and 1,2-bis(4-pyridyl)ethane were combined with achiral, racemic mixture or pure enantiomers of selected carboxylic ... Read more
Prediction of aqueous solubility by treatment of COSMO-RS data with empirical solubility equations: The roles of global orbital cut-off and COSMO solvent radius

Author: Wahab, OO ; Olasunkanmi, LO ; Govender, Krishna ; Govender, PP Date: Jun 2019 Aqueous solubility values of (E)-2-(ethyl(4-((4-nitrophenyl)diazenyl)phenol)amino)ethanol [B1], (E)-2,2'-((4-((4-nitrophenyl)diazenyl)phenyl)azanediyl)diethanol [B2], (E)-2,2'-((3-methyl-4-((4-nitrophenyl)diazenyl)phenyl)azanediyl)diethanol ... Read more
Recent advances in titanium dioxide/graphene photocatalyst materials as potentials of energy generation

Author: Kiarii, EM ; Govender, Krishna ; Ndungu, PG ; Govender, PP Date: Jun 2018 The properties of TiO(sub2)/graphene/graphene oxides are examined in this article. The review summarises the recent theoretical and experimental novel approaches in the catalytic activity of TiO2/graphene interface. Imperative results at a ... Read more
Recent progress in the development of semiconductor-based photocatalyst materials for applications in photocatalytic water splitting and degradation of pollutants

Author: Opoku, F ; Govender, Krishna ; Van Sittert, CGCE ; Govender, PP Date: Jul 2017 Photocatalytic approaches in the visible region show promising potential in photocatalytic water splitting and water treatment to boost water purification efficiency. For this reason, developing cost-effective and efficient photocatalysts for ... Read more
Role of MoS2 and WS2 monolayers on photocatalytic hydrogen production and the pollutant degradation of monoclinic BiVO4: a first-principles study

Author: Opoku, F ; Govender, Krishna ; van Sittert, CGCE ; Govender, PP Date: Oct 2017 The global dependence on exhaustible fossil fuel resources has made the search for an alternative renewable and sustainable fuel more urgent. Photocatalysis has gained increasing consideration as a promising technology to solve problems ... Read more
Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material

Author: Kiarii, EM ; Govender, Krishna ; Ndungu, PG ; Govender, PP Date: Jul 2017 Silica has been used as support material with many photocatalytic materials. In this study, silica polymorphs on graphene and epoxy graphene were studied using Density Functional Theory (DFT) to determine the interfacial and optical properties ... Read more
A theoretical study of 2D AlN on 3D C4H6N6Ni2 clathrate thermoelectric material composites

Author: Kiarii, EM ; Govender, Krishna ; Govender, PP Date: Nov 2019 Clean and green renewable energy is of paramount importance in the world today. Ab initio calculations using density functional theory demonstrate that superlattice structures can result into lowering lattice thermal conductivity and have ... Read more
Tuning the aqueous solubility, chemical reactivity and absorption wavelength of azo dye through systematic adjustment of molecular charge density: A DFT study

Author: Wahab, OO ; Olasunkanmi, LO ; Govender, Krishna ; Govender, PP Date: Jun 2019 Effects of substituent groups on aqueous solubility, chemical reactivity and absorption wavelength of Disperse red 73 (DR73) were theoretically investigated using density functional theory (DFT) method. This study is in view of introducing ... Read more

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