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Permanent URI for this collectionhttps://hdl.handle.net/20.500.14288/3
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Publication Metadata only Collision-induced state-changing rate coefficients for cyanogen backbones NCN 3Σ− and CNN 3Σ− in astrophysical environments(Royal Society of Chemistry, 2023) González-Sánchez, Lola; de la Fuente, Jorge Alonso; Sanz-Sanz, Cristina; Wester, Roland; Gianturco, Francesco A.; Department of Chemistry; Department of Chemistry; College of SciencesWe report quantum calculations involving the dynamics of rotational energy-transfer processes, by collision with He atoms in interstellar environments, of the title molecular species which share the presence of the CN backbone and are considered of importance in those environments. The latter structural feature is taken to be especially relevant for prebiotic chemistry and for its possible role in the processing of the heterocyclic rings of RNA and DNA nucleobases in the interstellar space. We carry out ab initio calculations of their interaction potentials with He atoms and further obtain the state-to-state rotationally inelastic cross sections and rate coefficients over the relevant range of temperatures. The similarities and differences between such species and other similar partners which have been already detected are analyzed and discussed for their significance on internal state populations in interstellar space for the two title molecular radicals.Publication Metadata only Three-body collisions driving the ion-molecule reaction c 2-+ h2 at low temperatures(Amer Chemical Soc, 2023) Lochmann, Christine; Notzold, Markus; Wild, Robert; Satta, Mauro; Gianturco, Francesco A.; Wester, Roland; Department of Chemistry; Department of Chemistry; College of SciencesWe report on the three-body reaction rate of C-2- with H-2 producing C2H- studied in a cryogenic 16-pole radio frequency ion trap. The reaction was measured in the temperature range from 10 to 28 K, where it was found to only take place via three-body collisions. The experimentally determined termolecular rate coefficient follows the form of a center dot(T/T)b 0 with T0 = 20 K, where a = 8.2(3) x 10(-30) cm(6)/s and b = -0.82(12) denotes the temperature dependence. We additionally performed accurate ab initio calculations of the forces between the interacting partners and carried out variational transition state theory calculations, including tunneling through the barrier along the minimum energy path. We show that, while a simple classical model can generally predict the temperature dependence, the variational transition state theoretical calculations, including accurate quantum interactions, can explain the dominance of three-body effects in the molecular reaction mechanism and can reproduce the experimentally determined reaction coefficients, linking them to a temperature-dependent coupling parameter for energy dissipation within the transition complex.Publication Metadata only Solar-light-driven photocatalytic hydrogen evolution activity of gCN/WS2 heterojunctions incorporated with the first-row transition metals(Elsevier Science Sa, 2023) Acar, Eminegul Genc; Aslan, Emre; Patir, Imren Hatay; Department of Chemistry; Yılmaz, Seda; Eroğlu, Zafer; Metin, Önder; Department of Chemistry; Koç University Tüpraş Energy Center (KUTEM) / Koç Üniversitesi Tüpraş Enerji Merkezi (KÜTEM); Koç University Surface Science and Technology Center (KUYTAM) / Koç Üniversitesi Yüzey Teknolojileri Araştırmaları Merkezi (KUYTAM); Graduate School of Sciences and Engineering; College of SciencesThe design of semiconductor-based heterojunctions is an effective strategy to build highly active photo-catalyst systems. In this study, tungsten disulfide (WS2) modified graphitic carbon nitride (gCN) hetero-junction (gCN/WS2) is incorporated with Co and Ni (gCN/WS2-Co and gCN/WS2-Ni) to enhance the photocatalytic hydrogen evolution reaction (HER) activity of gCN/WS2 via performing a chemical reduction method and characterized by advanced analytical techniques. The photocatalytic HER activities of gCN, gCN/ WS2, gCN/WS2-Ni and gCN/WS2-Co were measured as 0.126, 0.221, 0.237 and 0.249 mmol g-1h-1, respec-tively, under the visible light irradiation. The improvement of photocatalytic activity and stability of gCN/ WS2-Ni and gCN/WS2-Co nanocomposites could be attributed to the 2D/2D heterojunction structure, ex-tended light harvesting ability, increased electron-hole lifetime and decreased recombination rate of the charge carriers. Moreover, mechanistic studies revealed that a S-scheme heterojunction is attributed to the enhanced photocatalytic HER by the gCN/WS2-Ni and gCN/WS2-Co photocatalysts, which provides pro-moted efficiency by photocarrier transfer and separation.Publication Metadata only Black phosphorus/WS2-TM (TM: Ni, Co) heterojunctions for photocatalytic hydrogen evolution under visible light illumination(MDPI, 2023) Acar, Emineguel Genc; Çekceoglu, Ilknur Aksoy; Aslan, Emre; Patir, Imren Hatay; Department of Chemistry; Yılmaz, Seda; Eroğlu, Zafer; Metin, Önder; Department of Chemistry; Koç University Tüpraş Energy Center (KUTEM) / Koç Üniversitesi Tüpraş Enerji Merkezi (KÜTEM); Koç University Surface Science and Technology Center (KUYTAM) / Koç Üniversitesi Yüzey Teknolojileri Araştırmaları Merkezi (KUYTAM); Graduate School of Sciences and Engineering; College of SciencesBlack phosphorus (BP) has recently emerged as a versatile photocatalyst owing to its unique photophysical properties and tunable bandgap. Nonetheless, the rapid recombination of the photogenerated charges of pristine BP samples has significantly hindered its practical applications in photocatalysis. Herein, we report, for the first time, the effect of transition metal nanoparticles (Ni and Co) as co-catalysts on the photocatalytic activity of BP/tungsten disulfide (WS2) binary heterojunctions (BP/WS2-TM (TM: Ni, Co)) in the hydrogen evolution reaction (HER) under visible light irradiation (& lambda; > 420 nm). Ternary heterojunctions named BP/WS2-TM (TM: Ni, Co) were synthesized via a chemical reduction method, leading to the formation of an S-scheme heterojunction, in which BP acts as a reduction catalyst and WS2 serves as an oxidation catalyst. BP/WS2-Ni and BP/WS2-Co performed substantial amounts of hydrogen generation of 9.53 mmol h(-1)g(-1) and 12.13 mmol h(-1)g(-1), respectively. Moreover, BP/WS2-Co exhibited about 5 and 15 times higher photocatalytic activity compared to the binary BP/WS2 heterojunctions and pristine BP, respectively. The enhanced photocatalytic activity of the heterojunction catalysts is attributed to the extended light absorption ability, enhanced charge separation, and larger active sites. This study is the first example of photocatalytic hydrogen evolution from water by using Ni- and Co-doped binary BP/WS2 heterojunctions.Publication Metadata only Influence of soft segment structure, hydrogen bonding, and diisocyanate symmetry on morphology and properties of segmented thermoplastic polyurethanes and polyureas(Tubitak Scientific & Technological Research Council Turkey, 2023) Department of Chemistry; Yılgör, Emel; Yılgör, İskender; Department of Chemistry; College of SciencesA comprehensive review of the structure-morphology-property relations in segmented thermoplastic polyurethanes and polyureas (TPU) is provided. Special emphasis is given to the influence of the soft segment structure, polarity, and molecular weight, diisocyanate symmetry and the nature, extent, and strength of hydrogen bonding on the morphology and thermal and mechanical properties of TPUs. Experimental results obtained on composition-dependent TPU morphology and properties by various techniques were also compared by the morphology profiles generated by computational methods such as quantum mechanical calculations and molecular dynamics simulations.Publication Metadata only Bulk MgB2 superconductor for levitation applications fabricated with boron processed by different routes(Elsevier Science Sa, 2023) Savaskan, B.; Ozturk, U. K.; Guner, S. B.; Abdioglu, M.; Bahadir, M. V.; Acar, S.; Ionescu, A. M.; Locovei, C.; Enculescu, M.; Badica, P.; Department of Chemistry; Somer, Mehmet Suat; Department of Chemistry; College of SciencesBulk MgB2 discs were prepared by an in situ route from mixtures of magnesium and boron powders. The boron powders were produced by two methods. The first one consisted of a self-propagating high tem-perature magnesiothermic synthesis (SHS) process followed by acid and fluorine cleaning and a heat treatment in inert atmosphere. This approach produced boron with purities between 86 % and 97 %, where the main impurity was Mg. Depending on the final heat treatment, these boron powders were amorphous or crystalline. In the second route, high purity nano powders (99 %) of boron were obtained by a diborane pyrolysis process. Bulks of MgB2 were characterized by structural, microstructural, and magnetic mea-surements. Critical current density, pinning force aspects and levitation force (including guiding force) details were assessed. Amorphous lower purity boron (86-97 %) obtained by the first processing route was found to promote the largest levitation forces of the MgB2 bulks and, among these samples, the best le-vitation results were recorded when using boron with a purity of 95-97 %. Use of a lower purity boron that decreases the cost of MgB2 promotes large scale production at industrial level of bulk MgB2 super-conducting magnets for levitation applications and enhances the applicability potential of MgB2 super-conductor. The relationship between levitation force and specific features of the samples such as pinning force details are discussed.Publication Metadata only Step-edge decoration and clustering of Pt atoms on a Cu(211) stepped surface(Amer Chemical Soc, 2024) Department of Chemistry; Mohammadpour, Amin; Kaya, Sarp; Department of Chemistry; Koç University Tüpraş Energy Center (KUTEM) / Koç Üniversitesi Tüpraş Enerji Merkezi (KÜTEM); Graduate School of Sciences and Engineering; College of SciencesThe atomic manipulation of the low-coordination sites of metal catalysts can give rise to activity enhancement;however, it is rather challenging to locally probe the dynamic changes and activities of these sites. Herein, step-edge/terrace site decoration and site exchange of Pt atoms with a stepped Cu(211) surface were investigated by a combination of infrared reflection absorption spectroscopy (IRRAS) and temperature-programmed desorption (TPD) of carbon monoxide (CO). For a low coverage of Pt, step decoration and site exchange with Cu were found to be two pathways to isolate Pt as single atoms. CO preferentially adsorbs near the Cu step sites on the lower terrace, and the binding energies of CO show strong Pt coverage dependence. The presence of Pt on terrace and step sites modifies the binding energy of CO absorbed on Cu in the proximity. Increased Pt-Pt lateral coordination changes the site preference;however, the reduced binding energy of CO to Pt is attributed to heteroatom bond formation rather than the strain induced by the lattice mismatch.Publication Metadata only In-situ surface enhanced Raman spectroscopy investigations on surface transformations of oxide derived copper electrodes during CO2RR(Academic Press Inc Elsevier Science, 2023) Department of Chemistry; Tafazoli, Saeede; Yusufoğlu, Muhammed; Balkan, Timuçin; Kaya, Sarp; Department of Chemistry; Koç University Tüpraş Energy Center (KUTEM) / Koç Üniversitesi Tüpraş Enerji Merkezi (KÜTEM); Graduate School of Sciences and Engineering; College of SciencesWe investigated the catalytic activity and C2 selectivity in electrochemical carbon dioxide reduction reac-tion (CO2RR) on two distinguished electrodeposited Cu oxides with distinct morphologies and structures. The electrode with a compact structure exhibited two times higher faradaic efficiencies of C2 products (40%). Through utilizing electrochemical surface-enhanced Raman spectroscopy (SERS), it was realized that the formation of a metastable phase (malachite) on electrode surfaces by consumption of HCO3- could cause a shift in local pH. The analysis of SERS indicated a strong correlation between the presence of the malachite phase and strongly-adsorbed CO on electrode surfaces, preventing dimerization and fur-ther reduction. This malachite phase terminating the surface can hinder the charge exchange and inter-fere with further reductions in C2 products.Publication Metadata only Probing Pt-CeO2 interfacial interactions through adsorption characteristics of small molecules(ACADEMIC PRESS INC ELSEVIER SCIENCE, 2024) Department of Chemistry; Mohammadpour, Amin; Kaya, Sarp; Department of Chemistry; Koç University Tüpraş Energy Center (KUTEM) / Koç Üniversitesi Tüpraş Enerji Merkezi (KÜTEM); Graduate School of Sciences and Engineering; College of SciencesIn this study, we prepared a Pt/CeO2/Cu(1 2 /Cu(1 1 1) model catalyst and investigated CO and CO2 2 adsorption using infrared reflection absorption spectroscopy (IRRAS) and temperature-programmed desorption (TPD) techniques to gain insight into the interaction between Pt nanoparticles and the CeO2 2 support surface. Our observations revealed that the deposition of CeO2 2 at 700 K results in island formation on the Cu(1 1 1) surface, whereas at 520 K it leads to a more continuous film formation. Reducing the CeO2/Cu(1 2 /Cu(1 1 1) surface enhances the CO and CO2 2 uptakes on CeO2. 2 . Pt nanoparticles deposited on these surfaces remained in a metallic form, and during CO desorption, they facilitate the oxidation of CO to form CO2 2 by utilizing lattice oxygen from the interface between them and CeO2. 2 .Publication Metadata only Rechargeable afterglow nanotorches for in vivo tracing of cell-based microrobots(Wiley-V C H Verlag Gmbh, 2024) Ma, Gongcheng; Liu, Zhongke; Jiang, Daoyong; Wang, Yue; Xiang, Chunbai; Zhang, Yuding; Luo, Yuan; Gong, Ping; Cai, Lintao; Zhang, Pengfei; Department of Chemistry; Dırak, Musa; Kölemen, Safacan; Department of Chemistry; Graduate School of Sciences and Engineering; College of SciencesAs one of the self-luminescence imaging approaches that require pre-illumination instead of real-time light excitation, afterglow luminescence imaging has attracted increasing enthusiasm to circumvent tissue autofluorescence. In this work, we developed organic afterglow luminescent nanoprobe (nanotorch), which could emit persistent luminescence more than 10 days upon single light excitation. More importantly, the nanotorch could be remote charged by 660 nm light in a non-invasive manner, which showed great potential for real-time tracing the location of macrophage cell-based microrobots. A near-infrared (NIR) rechargeable nanotorch was devised for in vivo tracking of cell-based microrobots (MRs). The as-prepared nanotorch uses faPT, a methylene blue analog, as a NIR transducer, generating singlet oxygen that prompts the SA570, a modified version of Schaap's 1,2-dioxetane, to produce a 10-day-lasting afterglow. Once its glow fades, the nanotorch can be non-invasively recharged using 660 nm light, highlighting its potential for continuous in vivo MR tracking. image