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Adsorption studies of dye molecule on two-dimensional assembly of porphyrin using density functional theory

by Rahul Suresh, R. Rajaramakrishna, S. Vijayakumar

Materials Physics and Chemistry, Vol.5, No.1, 2023; 279 Views

Highly toxic dye molecules can be found in trace amounts in the treated effluent from several industrial wastes. A challenging research area of this decade is the dye treatment and adsorption from the effluents of these industries using low-cost alternative adsorbents. Recent studies have demonstrated the effectiveness of metal oxides and porous materials in the adsorption of dye, so we have taken into consideration an organic porous material made with metal free porphyrin. The adsorption of dye molecules on the surface of the porphyrin sheet is investigated. Porphyrin is an organic substance with several special properties. Density functional theory (DFT) is used to investigate the adsorption of charged and neutral dye, as well as complex heavy metal dye, on the surface of porphyrin sheets. Positive dye has a higher affinity for the adsorbent than negative dye, according to the data on adsorption; however, complex dye has a higher adsorption energy than the other dyes, which is consistent with the cohesive energy of the PS-dye complex. In the present work the adsorbing capacity of PS for different dye molecules is demonstrated by the topological analysis and DFT calculations on the electronic structure.

Novel synthetic route for growth of gold nanorods via semiconductor procedure

by Noha Ragab Elhalawany, Brian Enders, Ersin Bahceci, Munir Nayfeh

Materials Physics and Chemistry, Vol.1, No.1, 2019; 815 Views

We represent here a novel facile synthesis type route based on semiconductor procedure for growth of gold nanorods GNRs using infinitesimal silicon nanoparticles USSiN. The reaction takes place immediately upon mixing monodispersed hydrogen terminated USSiN of 2.9 nm diameter with auric acid HAuCl4 in presence and in absence of an emulsifier. The resulting colloids have been characterized via scanning electron microscope SEM, Energy dispersive spectrometry EDS and optical microscope OM. Photo-luminesence (PL) measurements have been also carried out. Our results show formation of gold nanorods GNRs, gold nanoplates GNPs, gold nanospheres GNSs and filaments. The formed GNRs have near uniform length of 1.5 Âµm and diameter of 300 nm (5 aspect ratio). The results are consistent with a seedless process in which the H-terminated silicon nanoparticles act as either the reducing as well as the directional growth agent, eliminating the need for toxic cetyl-trimethyl-ammonium bromide CTAB or, which is typically used as the directional growth agent.Â

Role of Oxygen Pressure on the Surface Properties of Polycrystalline Cu2O Films Deposited By Thermal Evaporator

by I. A. Khan, S. A. Hussain, A. S. Nadeem, M. Saleem, A. Hassnain, R. Ahmad

Materials Physics and Chemistry, Vol.2, No.1, 2020; 860 Views

Polycrystalline cuprous oxide (P-Cu2O) films are deposited on Cu substrates for various (0.2, 0.3 and 0.4 mbar) oxygen pressures (OP) by thermal evaporator. The XRD pattern shows the development of Cu (200), Cu2O (200) and Cu2O (311) diffraction planes which confirms the deposition of P-Cu2O films. The intensity of Cu2O (200) and Cu2O (311) planes is associated with the increase of OP. The crystallite size and microstrains developed in (200) and (311) planes are found to be 19.31, 21.18, 11.32 nm; 22.04, 23.11, 12.08 nm and 0.113, 0.103, 0.193; 0.099, 0.096, 0.181 with increasing OP respectively. The d-spacing and lattice constant are found to be 0.210, 0.128 nm and 0.421, 0.425 nm respectively. The bond length of P-Cu2O film is found to be 0.255 nm. The crystallites/unit area of these planes is found to be 12.21, 7.46, 45.16 nm-2 and 8.21, 5.75, 37.16 nm-2 respectively. The texture coefficients of these planes are found to be 1.22, 1.26, 1.11 and 0.78, 0.74 and 0.56 with increasing OP respectively. The O and Cu contents are found to be 5.31, 5.92, 6.94 wt % and 83.01, 82.44, 80.65 wt % respectively. The thickness and growth rate of P-Cu2O films are found to be 87.9, 71.9, 65.5 nm and 17.6, 14.2, 13.1 (nm/min) with increasing OP respectively. The SEM micro-structures reveal the formations of patches of irregular shapes, rounded nano-particles, clouds of nano-particles and their distribution depend on the increasing OP. The refractive index and energy band gap of P-Cu2O films are found to be 1.96, 1.89, 1.92 and 2.47, 2.44 and 2.25 eV with increasing OP respectively.

Synthesis and Structural-chemical Studied of Adduct of Coordination Supramolecular Porous Polymer Hexaaquatribenzene-1,2,4,5- Teacarbonato-tetrairon(iii) with Dipyridyl

by B. T. Usubaliyev, D. B. Taghiyev, M. K. Munshiyeva, G. M. Aliyeva, F. B. Aliyeva, A. K. Rzayeva, M. M. Hasanova, P. S. Safarova, G. Z. Mammadova

Materials Physics and Chemistry, Vol.2, No.1, 2020; 780 Views

An Î±, Î±â€²-dipyridyl adduct of a complex compound hexaaquatribenzene-1,2,4,5-tetracarbonatotetra iron (III) with porous structure was synthesized for the first time. According to the results of elemental, X-ray, IR-spectroscopic and differential-thermal analyses the individuality, chemical formula, thermal destruction, and form of coordination of acid-ic anion and dipyridyl were established. During interaction of a complex compound with dipyridyl, it completely loses all crystallization molecule of water resulting in a compound with a chemical formula of Fe4(C6H2(COO)4)3(dpy)2 (dipyridyl). Using the identification of diffraction pattern the parameters of lattice cell of the complex compound were determined.