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Chemistry, Physical
Ho Viet Thang et al.
Summary: The electronic properties of N-doped ZnO/Cu(111) bilayer films were studied using the DFT+U method, showing differences in oxidation state of N compared to free-standing ZnO bilayer films. The extra negative charge of N in N:ZnO/Cu(111) was attributed to electron transfer from the Cu support. This difference in oxidation state of the N dopant was demonstrated through analysis of Bader charge, magnetization, and density of states.
Article
Chemistry, Physical
Julia Koebl et al.
Summary: This study investigates the adsorption process of benzohydroxamic acid on a rutile TiO2(110)-(1x1) single-crystal surface using X-ray photoelectron spectroscopy. Several species appear on the surface, with the most evident ones in the N 1s region. While low-coverage species can be explained, the identification of high-coverage species remains elusive.
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Chemistry, Physical
Elmar Yu Kataev et al.
Summary: Carboxylic acids, such as phthalic acid, can be used to bind organic molecules to oxide surfaces. This study investigates the adsorption and reactions of phthalic acid on MgO(100) at different temperatures and coverages. It is found that at low coverage and low temperature, phthalic acid deprotonates and forms dicarboxylate species. However, at higher coverage, intact phthalic acid becomes more dominant. Further annealing results in the conversion of intact acid groups to carboxylate species. The stability of these species depends on coverage, remaining stable up to 500 - 600 K.
Article
Chemistry, Physical
Maximilian Ammon et al.
Summary: The adsorption properties of free base 5,10,15,20-tetrakis(p-cyanophenyl)porphyrin (2H-TCNPP) on thin films of rock salt (rs) CoO(100) on Au(111) were studied using STM/STS and DFT, revealing the molecular adsorption configuration, stability mechanisms, and state changes at different temperatures.
Article
Chemistry, Physical
Lukas Fusek et al.
Summary: In this study, the interaction between 5-mono(4-phosphonatophenyl)-10-15-20-(triphenyl) porphyrin (MPTPP) and atomically-defined Co3O4(111) surface in electrochemical environments was investigated. Clean and well-defined Co3O4(111) films were prepared by physical vapor deposition and transferred into liquid environment without exposure to ambient conditions. MPTPP was anchored to Co3O4(111) using ethanol or dichloromethane as solvents. The interaction between the porphyrin and the oxide surface in an aqueous electrolyte was studied using electrochemical infrared reflection absorption spectroscopy. The results showed that MPTPP binds to the Co2+ surface ions in a chelating tridentate manner via the phosphonate group, and this binding motif remains unchanged over the entire potential range. Higher coverage of anchored porphyrins was observed when adsorbing from ethanol.
Article
Chemistry, Physical
Swathi N. Raghu et al.
Summary: Metal-oxide surfaces can be modified to be hydrophobic through the use of self-assembled monolayers (SAMs) consisting of carbohydrate molecules with phosphonic acid groups. In this study, we investigate the role of different surface modification techniques, immersion in bulk solution (BI) and micro-contact printing (mu CP), on the hydrophobic effect achieved on zirconia nanotubes (ZrNT) as a function of molecular chain length. Our results show that both BI and mu CP can effectively modify the ZrNT surfaces, and the combination of both techniques allows for multi-molecule and multi-depth modifications. Furthermore, we demonstrate that the release of loaded cargo from the modified ZrNTs can be triggered by altering the chemical environment.
Article
Chemistry, Physical
Farahnaz Maleki et al.
Summary: This work investigates the effect of iso-valent dopants on the chemical reactivity of the SnO2 (110) surface. The results show that surface or sub-surface sites are preferred over bulk ones. It is found that SnO2 exhibits higher reactivity in all reaction steps of formic acid decomposition compared to rutile TiO2 (110) with the same structure and morphology.
Article
Chemistry, Physical
Cynthia C. Fernandez et al.
Summary: In this study, the interaction of solution-deposited monophosphonic acid tetraphenylporphyrin (MPTPP) molecules with well-defined rutile TiO2 surfaces was investigated using X-ray photoelectron spectroscopy. The results showed that the molecules adsorb mainly in their free-base form and can undergo self-metalation and surface reduction at elevated temperatures. These findings contribute to a better understanding of the surface chemistry of porphyrin molecules on oxide surfaces.
Article
Chemistry, Physical
Gihoon Cha et al.
Summary: This study reports the use of Li+-inserted TiO2 nanotubes as a photoanode scaffold in dye-sensitized solar cells, and demonstrates an improved solar cell efficiency compared to non Li-intercalated electrodes.
Article
Chemistry, Physical
Jan Brox et al.
Summary: We investigated the adsorption behavior of 2H-tetranaphthylporphyrin (2HTNP) and 2H-tetranaphthylbenzoporphyrin (2HTNBP) on Cu(111) and Ag(111) surfaces. The molecules showed different adsorption behavior on the two surfaces, with the formation of superstructures on Ag(111) and individual molecules on Cu(111). Heating treatments led to structural changes in the adsorbates.
Article
Chemistry, Physical
Rubem Caetano et al.
Summary: This study examines the structure of Mn3O4 (110) thin films and finds that the surface contains both Mn3+ and Mn2+ ions, which contribute to its catalytic activity. The film surface has a fully oxidized layer of Mn2+ and Mn3+ ions at the interface with Cu metal.
Article
Chemistry, Physical
Alexander Wolfram et al.
Summary: This study measured the adsorption energies of metallotetraphenylporphyrins using temperature-programmed desorption and used them as a benchmark for dispersion-corrected density-functional theory calculations. The results showed good agreement between the experimental and theoretical values in terms of both trend and absolute values. The calculations also provided insights into the different contributions to the adsorption energies.
Article
Chemistry, Physical
Dong Han et al.
Summary: This study investigates the adsorption and reaction behaviors of 4-ethynyl-1,1'-biphenyl molecules (EBPs) on various oxygen-reconstructed Cu(110) surfaces. The structures of the reconstructed surfaces and the properties of EBPs were examined using scanning tunneling microscopy (STM), low energy electron diffraction (LEED), and synchrotron radiation photoelectron spectroscopy (SRPES). The study reveals that the behavior of EBPs varies depending on the surface structure.
Article
Chemistry, Physical
Rebecca Helmreich et al.
Summary: The molecular orbitals of MgTPP deposited on epitaxial MgO films on Ag (100) were investigated using ultraviolet photoelectron spectroscopy and two-photon photoemission. The energy levels of the electronic states were found to be pinned to the vacuum level, and the band gap was determined to be 3.88 +/- 0.07 eV, which was largely independent of the thickness of the MgO layer.
Article
Chemistry, Physical
Florian Schwarz et al.
Summary: In this study, the structure and stability of catechol adsorbed on single-crystalline magnetite surfaces were investigated. It was found that a high-coverage adsorption phase is present at low temperature, while complete combustion occurs at high temperature. Theoretical calculations suggest that the monodentate catechol-iron complex is favored over the bidentate complex in the stable adsorption phase.
Article
Chemistry, Physical
Johannes Schneider et al.
Summary: Nanoparticle formulation and processing is a pressing challenge in developing efficient functionalized TiO2 particle films. This study evaluated the interfacial reaction activity of TiO2 nanoparticles with 2H tetraphenylporphyrin and found that co-adsorbed water molecules assist in the reorganization of metalated porphyrins at the particle surfaces.
Article
Chemistry, Physical
Xiaoke Li et al.
Summary: This study discusses the formation of carbonate and oxalate species on a Co-modified magnetite surface, comparing the results obtained from different electronic structure methods. The findings suggest that the oxalate species may be more stable on the surface. Scanning tunneling microscopy is recommended to directly confirm the formation of surface oxalate species.
Article
Chemistry, Physical
Margareta Wagner et al.
Summary: Indium oxide is an important material with optical transparency and electrical conductivity. The adsorption behavior of CoPc on In2O3(111) surface was studied, and it was found that the molecules adsorb at two different sites, leading to differences in molecular bending and electronic structure.
Article
Chemistry, Physical
Klaus Goetz et al.
Summary: In this study, upright self-assembled monolayers of porphyrin molecules were prepared on TiO2 surfaces through a molecular exchange reaction. The orientation of the porphyrin molecules relative to the substrate surface changed with increasing coating times.
Article
Chemistry, Physical
Maximilian Ammon et al.
Summary: In this study, the adsorption and self-assembly behavior of Zn-pCNTPP on KBr and MgO surfaces were investigated using nc-AFM and DFT methods. The results show that Zn-pCNTPP forms self-assembled networks on both surfaces and adopts a planar adsorption configuration. There are differences in the adsorption process on KBr and MgO surfaces, with multiple adsorption sites and more complex adsorption interactions occurring on MgO.
Article
Chemistry, Physical
Shadi Fatayer et al.
Summary: The coverage-dependent self-assembly of Nickel-tetraphenyl porphyins on Gold vicinal surfaces was investigated using scanning tunneling microscopy. The study revealed that different gold vicinal surfaces result in different molecular assembly geometries.
Article
Chemistry, Physical
Sylvie Rangan et al.
Summary: This study explores modifying the energy alignment between a chromophore and a semiconductor substrate by using a blanket layer of molecular dipoles, demonstrating a simple and versatile strategy for controlling energy level alignment at organic/inorganic interfaces.
