Browsing Materials, Energy, Water and Environmental Sciences by Author "Pogrebnaya, Tatiana P."
Now showing items 1-20 of 31
-
Betanidin isomerisation and decarboxylation, thermodynamic and charge transfer dye properties towards dye sensitised solar cells application
Costa, Rene; Pogrebnoi, Alexander M.; Pogrebnaya, Tatiana P. (John Wiley & Sons, Inc., 2021-01-25)Along with attractiveness of natural dyes for solar technologies, the instability is a well‐known drawback of the dyes, which impedes their usage for dye sensitised solar cells (DSSCs) application. The planar isomer appeared ... -
Calculation of the Thermodynamic Characteristics of Ions in Vapor over Sodium Fluoride
Pogrebnaya, Tatiana P.; Pogrebnoi, Tatiana P.; Kudin, Lev S. (Springer Nature Switzerland AG., 2008-01)The geometric parameters, normal vibration frequencies, and thermochemical characteristics of the ions present in vapor over sodium fluoride, Na2F+, Na3F 2+, NaF 2−, and Na2F 3−, were calculated ab initio by the Hartree-Fock ... -
Complex Hydrides Li2MH5 (M = B, Al) for Hydrogen Storage Application: Theoretical Study of Structure, Vibrational Spectra and Thermodynamic Properties
Tsere, Melkizedeck Hiiti; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (Science Publishing Group, 2015-12-18)Gaseous lithium complex hydrides Li2MH5 (M = B, Al) have been studied using DFT/B3P86 and MP2 methods with 6-311++G(d,p) basis set. High content of hydrogen by these materials accord them with good candidacy as a class of ... -
Effect of Industrial Dust Deposition on Photovoltaic Module Performance: Experimental Measurements in the Tropical Region
Andrea, Yotham; Pogrebnaya, Tatiana P.; Kichonge, Baraka (Hindawi, 2019-12-20)Dust particle accumulation affects outdoor photovoltaic module transmittance of solar cell glazing and thus leads to significant degradation of conversion efficiency owing to lower irradiance reaching the surface. In this ... -
Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method
Onoka, Isaac; Pogrebnoi, Alexander M.; Pogrebnaya, Tatiana P. (Science Publishing Group, 2014-08-10)The interaction between glucosamine molecules has been studied theoretically. The geometrical structures of monomer (A), dimer (AA) and trimer (AAA) molecules of glucosamine were optimized and vibrational spectra were ... -
Guanidinium tin halide perovskites: structural, electronic, and thermodynamic properties by quantum chemical study
Paschal, Catherine; Pogrebnoi, Alexander M.; Pogrebnaya, Tatiana P. (Springer Nature Switzerland AG., 2021-04-17)The orthorhombic phase of guanidinium tin halide perovskites C(NH2)3SnX3, X = Cl, Br, I has been studied by quantum chemical method. The lattice parameters are optimized to obtain the minimum energy using the density ... -
High energy density materials based on fluorinated bridged trinitromethyl azo triazole derivatives: a quantum chemical study of thermodynamic and energetic properties
Ansbert, Clemence; Pogrebnoi, Alexander M.; Pogrebnaya, Tatiana P. (Springer Nature Switzerland AG., 2020-10-19)High energy density materials (HEDM) have gained extensive attention due to their energetic properties and safety issues. Nitro and fluoro groups, among others, have become viable substituents on the triazole framework ... -
Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study
Emmanuel, Marwa; Pogrebnaya, Tatiana P.; Pogrebnaya, Alexander M. (Science Publishing Group, 2015-09-03)Glucosamine and acetylglucosamine are the constituents of chitosan and chitin natural biopolymers. In the present study, the structure and properties of the D-glucosamine monomer (A), N-acetylglucosamine monomer (B), and ... -
Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study
Deogratias, Geradius; Al-Qurashi, Ohoud S.; Wazzan, Nuha; Seriani, Nicola; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (Springer Nature Switzerland AG., 2020-08-05)Design and synthesis of new potent sensitizers are of interest for realization of high-efficiency Dye Sensitized Solar Cells (DSSCs). Modification of the triphenylamine-based dyes by introducing suitable anchoring groups ... -
Ionic liquids based on 1-ethyl-3-methylimidazolium cation and anions of tetrafluoroborate and bis(trifluoromethylsulfonyl)imide: Structural and thermodynamic properties by DFT study
Chengula, Plassidius J.; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (Elsevier B.V., 2020-02-01)The theoretical study of neutral ion pairs of 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF4]) and 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][NTf2]) has been performed. The formation ... -
Ionic species in vapour over barium diiodide: Quantum chemical study of structure and thermodynamic properties
Jacob, Fortunatus; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (Elsevier B.V., 2017-10-01)The cluster ions Ba2I3+, Ba3I5+ and Ba4I7+ were detected earlier in saturated vapour over barium diiodide using high temperature mass spectrometric technique. In this work the structure and thermodynamic properties of the ... -
Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals
Paschal, Catherine; Pogrebnoi, Alexander M.; Pogrebnaya, Tatiana P.; Seriani, Nicola (Springer Nature Switzerland AG., 2020-03-20)Lead-free perovskites have drawn much attention of researchers in the field of electronics and photovoltaics due to the toxicity issue of the lead halide perovskites. The methylammonium tin iodide CH3NH3SnI3 amongst others ... -
Molecular and ionic clusters existing in vapor over cesium chloride: Structure and thermodynamic properties
Mwanga, Stanley F.; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (Elsevier B.V., 2015-02-16)The properties of neutral molecular Cs2Cl2, Cs3Cl3 and Cs4Cl4 and the positively charged ionic clusters Cs4Cl3+ and Cs5Cl4+ existing in vapor over cesium chloride have been studied. The DFT method with B3LYP5 and B3P86 ... -
Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra
Abubakari, Ismail; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (Science Publishing Group, 2015-10-19)In this study, the geometrical structure and vibrational spectra of the trimer molecule Rb3F3 and ionic clusters Rb2F + , RbF2 – , Rb3F2 + , and Rb2F3 – were studied by density functional theory (DFT) with hybrid ... -
Natural dyes for solar cell application: uv-visible spectra and outdoor photovoltaic performance
Pamain, Adriano; Pogrebnaya, Tatiana P.; King'ondu, Cecil K. (Research Journal in Engineering and Applied Sciences, 2014-09)Successful conversion of visible light into electrical output was achieved by using four locally available natural dyes as wide band gap semiconductor sensitizers in Dye-sensitized solar cells. Natural dyes extracted from ... -
Oldoinyo Lengai Volcanic Ash for Removal of Hydrogen Sulfide and Ammonia from Biogas
Kandola, Isack; Pogrebnoi, Alexander M.; Pogrebnaya, Tatiana P. (Scientific Research an Academic Publisher, 2018-04-13)Oldoinyo Lengai mountain located in Northern Tanzania is the only active natrocarbonatite volcano with unusually alkali-rich natrocarbonatites which are not found elsewhere in the world. Volcanic ash formed earlier during ... -
Removal of Hydrogen Sulfide from Biogas Using a Red Rock
Mrosso, Register; Machunda, Revocatus; Pogrebnaya, Tatiana P. (Hindawi, 2020-01-27)The potential of red rock (RR) materials for the removal of H2S from biogas was studied. The rock samples were collected, sieved, and organized in various particle size ranges such as 0.32-250 μm, 250-500 μm, 500-750 μm, ... -
Semi-Transparent Building Integrated Photovoltaic Solar Glazing: Investigations of Electrical and Optical Performances for Window Applications in Tropical Region
Joseph, Benedicto; Kichonge, Baraka; Pogrebnaya, Tatiana P. (Hindawi, 2019-12-17)Integrating solar PV technology with semi-transparent windows permits multifunctional operation as electricity generation and allowing natural light to enter the building, hence overall energy efficiency improvement. The ... -
Structural and thermodynamic characteristics of ionic associates in vapors over sodium bromide and iodide
Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M.; Kudin, Lev S. (Nature Switzerland AG., 2010-05-16)Nonempirical methods are used to calculate the geometric parameters, the frequencies of normal vibrations, and thermochemical characteristics of ions existing in saturated vapors over sodium bromide and iodide: Na2X+, NaX ... -
Structure and properties of molecular and ionic clusters in vapour over caesium fluoride
Mwanga, Stanley F.; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (Taylor & Francis Online, 2015-02-11)The properties of neutral molecules Cs2F2, Cs3F3, and Cs4F4, and positive and negative cluster ions Cs2F+, CsF2−, Cs3F2+, Cs2F3−, Cs4F3+, and Cs5F4+ were studied by several of quantum chemical methods implementing density ...