Scopus İndeksli Yayınlar Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.12573/395
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Article Citation - WoS: 5Citation - Scopus: 5Structural and Electronic Transformations of GeSe2 Glass Under High Pressures Studied by X-Ray Absorption Spectroscopy(Natl Acad Sciences, 2024-03-27) Mijit, Emin; Durandurdu, Murat; Rodrigues, Joao Elias F. S.; Trapananti, Angela; Rezvani, S. Javad; Rosa, Angelika Dorothea; Di Cicco, Andrea; Javad Rezvani, S.Pressure-induced transformations in an archetypal chalcogenide glass (GeSe2) have been investigated up to 157 GPa by X-ray absorption spectroscopy (XAS) and molecular dynamics (MD) simulations. Ge and Se K-edge XAS data allowed simultaneous tracking of the correlated local structural and electronic changes at both Ge and Se sites. Thanks to the simultaneous analysis of extended X-ray absorption fine structure (EXAFS) signals of both edges, reliable quantitative information about the evolution of the first neighbor Ge-Se distribution could be obtained. It also allowed to account for contributions of the Ge-Ge and Se-Se bond distributions (chemical disorder). The low-density to high-density amorphous-amorphous transformation was found to occur within 10 to 30 GPa pressure range, but the conversion from tetrahedral to octahedral coordination of the Ge sites is completed above similar to 80 GPa. No convincing evidence of another high-density amorphous state with coordination number larger than six was found within the investigated pressure range. The number of short Ge-Ge and Se-Se "wrong" bonds was found to increase upon pressurization. Experimental XAS results are confirmed by MD simulations, indicating the increase of chemical disorder under high pressure.Article Citation - WoS: 48Citation - Scopus: 56Insights of Co2 Adsorption Performance of Amine Impregnated Mesoporous Silica (SBA-15) at Wide Range Pressure and Temperature Conditions(Elsevier Sci Ltd, 2015-12) Ullah, Ruh; Atilhan, Mert; Aparicio, Santiago; Canlier, Ali; Yavuz, Cafer T.Beside IGCC, efficient storage and transportation of CO2 and other gases require pressurize conditions. CO2 and other gases adsorption on solid sorbents at high pressure and various temperatures are extremely important as long as the environmental purification via gas capture and separation and gas transpiration are concern. The main objective of the present research was to investigate the effect of amine impregnation on the CO2, methane and nitrogen adsorption capacity of mesoporous silica (SBA-15). Ordered mesoporous silica (SBA-15) was prepared and modified with ammonium hydroxide solution to introduce NH2 functional groups within the pores of materials to produce modified SBA-15 (MSBA-15). The newly prepared materials were characterized with X-ray diffraction analysis, thermogravimetric analysis (TGA), Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and Brunauer-Emmett-Teller (BET) analysis were performed to measure pore volume as well as the surface area of both the unmodified and modified samples. Results revealed that the crystal structures of SBA-15 were matched with that of MSBA15; yet, pore volume of the modified material was almost reduced to 50% of the pristine material indicating amine loading into the pore channels. Importantly, gas sorption capacity was investigated at 200 bars and three different temperatures of 318 K, 328 K, and 338 K by using state-of-the-art gravimetric Rubotherm(R) magnetic suspension sorption apparatus. Gas sorption experiments showed that modified mesoporous silica adsorbed 1.6164 mmol/g of CO2 at 1 bar which is almost double than that of 0.6462 mmol/g adsorbed by unmodified material. Quantitative selectivity of both the materials varied as CO2 > CH4 > N-2. (C) 2015 Elsevier Ltd. All rights reserved.Article Citation - WoS: 1Citation - Scopus: 1Amorphous Zircon at High Pressure(Pergamon-Elsevier Science Ltd, 2021-06) Bolat, Suleyman; Durandurdu, MuratThe high-pressure behavior of a very low-density amorphous zircon model having Zr (Si) coordination of 5.6 (4.02) is explored by ab initio simulations. Two consecutive pressure-induced phase modifications are proposed for this material. The first transition is from a very low-density amorphous state to a dense amorphous state having Zr (Si) coordination of 7.3 (4.5). The second one is from the dense phase to a high-density amorphous structure with Zr and Si coordination numbers of about 8 and 5.5, correspondingly. Both phase changes proceed progressively. The first phase transformation is irreversible whist the second one is reversible. The Voronoi polyhedron analysis reveals the presence of polyhedron of the zircon crystal (<0,4,4,0>), the zirconia baddaliyette phase (<1,3,3,0>) and the zirconia cotunnite state (<0,3,6,0>) around Zr atoms in the amorphous states formed on both compression and decompression, meaning that the amorphous configurations consist of a mixed state of them.Article Amorphous Silicon Nanoparticles and Silicon Nanoglasses From Ab Initio Simulations(Springer, 2024-04-26) Bolat, Suleyman; Durandurdu, MuratThe structural and electrical characteristics of spherical amorphous silicon nanoparticles (Si-NPs) with radii ranging from 9 to 15 & Aring;, and silicon nanoglasses (Si-NGs) formed by compressing identical-sized Si-NPs, are being investigated for the first-time using ab initio simulations. Analysis reveals predominantly fourfold coordination within Si-NPs, accompanied by noticeable coordination defects. The prevalence of fourfold coordination increases with increasing Si-NP size. Si-NGs, while exhibiting similar dominant fourfold coordination, possess a small fraction of coordination defects (5-8%) primarily concentrated at the interfaces of compressed Si-NPs. Si-NGs are found to have a more open structure compared to amorphous Si. This structural variation, along with observed distortions within Si-NGs, is hypothesized to contribute to a significant narrowing of their band gaps relative to amorphous Si.