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Article
Physics, Condensed Matter
C. Rohmann et al.
Summary: A density functional theory study was conducted on different modes of adsorption of OH-containing molecules, such as ethanol, ethylene glycol, and glycerol, on rutile TiO2(110) surface. The results show that dissociated adsorption is preferred in all cases, with bidentate fully dissociated adsorption having the strongest binding. The number of dissociated OH groups is found to significantly affect the work function changes.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Condensed Matter
Zhaozong Sun et al.
Summary: We investigate the hydroxylation behavior of mixed Co-Fe oxide nanoislands synthesized on a Au(111) surface under exposure to water vapor at vacuum conditions. The presence of Fe dopants within the Co-Fe oxides have opposing effects on the hydroxylation degree, modifying the binding sites and diffusion pathway of H.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Condensed Matter
C. Noguera et al.
Summary: With the help of a DFT + U approach, the structural and electronic properties of sub-monolayer transition metal oxides supported on α-Al2O3 are investigated. The study reveals non-equivalent surface and interface cations in mixed oxides, as well as cation oxidation states different from the expected values. The formation of mixed oxides is influenced by the interplay between cation-cation redox reactions and surface energy considerations. The flexibility of the electronic structure, depending on size, dimensionality, and nature of support, allows for tuning the properties of these oxides for specific applications.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Condensed Matter
Noemi Bosio et al.
Summary: This study investigates the influence of oxygen vacancies on the O 1s binding energy in CeO2(111) using density functional theory calculations. Comparisons are made between point vacancies in CeO2(111) and complete reduction to Ce2O3. The results show that the reduction of CeO2 by oxygen vacancies has a minor effect on the O 1s binding energy, while the O 1s binding energy is clearly changed when the chemical bond character of the oxygen atom is modified, such as by the formation of OH-groups or carbonates.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Condensed Matter
Yaroslava Lykhach et al.
Summary: The decomposition mechanisms of ethanol and ethylene glycol on different CeO2 films were studied, and it was found that the decomposition pathways and products varied under different conditions.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Condensed Matter
Erik Cerrato et al.
Summary: The photochemical activity of CeO2-ZnO photocatalytic material has been enhanced by modifying its morphology. Hollow spheres morphology achieved using a polymeric templating agent shows higher photoactivity under visible light compared to the classic platelets morphology. This novel system is expected to exhibit increased photocatalytic activity in pollution remediation reactions.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Condensed Matter
Christopher J. Lee et al.
Summary: The coverage of O-br groups on the IrO2(110) surface during CH4 oxidation affects the reaction kinetics. Under excess O-br conditions, complete CH4 oxidation dominates and produces CO2, while under O-br-limited conditions, a fraction of the initially adsorbed CH4 oxidizes to CO2 and CO before most of the O-br atoms are deactivated. The regeneration rate of O-br atoms from HObr controls the rate of CH4 and H2O product formation.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Condensed Matter
Marcus Creutzburg et al.
Summary: We report on the differences in the surface structure of magnetite (111) prepared under oxidizing and reducing conditions. Both preparations lead to different Fe and O terminations, with small compositional differences in the surface and near-surface regions. Moreover, the adsorption of formic acid induces atomic roughening of the magnetite (111) surface.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Condensed Matter
Ali El Barraj et al.
Summary: The study investigates the high-temperature oxidation and reduction reactions of ceria nanoparticles and a Cu(111) support. It reveals that a high H-2 dosage is needed to fully reduce the copper support. The work function difference between ceria NPs and the Cu(111) support is measured, showing a decrease after oxidation.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Condensed Matter
Michele Reticcioli et al.
Summary: Density functional theory (DFT) is an important technique to study polarons and their effects in materials. The study conducted a systematic analysis of the theoretical calculations and obtained reliable predictions in agreement with experimental observations. The formation of polarons and their response to strain in rutile TiO2 were investigated, and it was found that different local environments can lead to different responses and affect the stability of the polarons. The accurate description of polaron properties is crucial for understanding their impact on complex phenomena and applications.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Condensed Matter
Giulia Righi et al.
Summary: Using the density functional theory (DFT), the effects of Ag and Cu atoms substitution in ceria (CeO2) on the ceria lattice, the oxidation states of metal atoms, and the oxygen vacancy formation energies have been investigated. It has been found that noble metal atoms prefer to be located in the cation layer closer to the surface, and Cu causes a strong lattice distortion contrary to Ag. Ag causes stronger reduction (oxygen loss) than Cu, and Ag atoms tend towards +1 oxidation state, while Cu tends to stay in the +2 oxidation state.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Condensed Matter
Yarkin Aybars Cetin et al.
Summary: Titanium dioxide is a crucial material in various fields, but has been banned as a food additive due to toxicity. This study calculates chemical descriptors to understand the surface reactivity of TiO2 and benchmark the descriptors for different computational schemes.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Review
Physics, Condensed Matter
David C. Grinter et al.
Summary: This review discusses the progress in studying the surface physics and chemistry of ceria (CeO2). The focus is on the preparation methods of ultrathin ceria films, nanostructures and supported metal nanoparticles, as well as the application of cutting-edge microscopic and spectroscopic experimental techniques to probe oxygen species and atomic defects on model surfaces.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Condensed Matter
Giovanni Carraro et al.
Summary: This study investigates the adsorption behavior of glutamic acid on TiO2 surface and finds that surface hydroxylation affects the adsorption state. It is suggested that glutamic acid binds to the surface through a carboxylate group.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Condensed Matter
Farahnaz Maleki et al.
Summary: In this study, the effects of iso-valent heteroatoms replacing Ti4+ cations in two titania polymorphs were investigated using first principles calculations. The presence of dopants can locally modify the geometric and electronic structure of the surface, introducing new states in the band gap. Additionally, rutile and anatase exhibited significantly different reactivity and reducibility.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Physics, Condensed Matter
Alexander Gloystein et al.
Summary: By combining experimental and simulation methods, this study investigates the electronic characteristics of different terminations of the Cu2O(111) surface, confirming specific structures and electronic features that differ from previous assumptions.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Physics, Condensed Matter
Tiffany C. Kaspar et al.
Summary: Titanomagnetites are reducible spinel-structure oxides with favorable properties, but their deposition at low temperatures is influenced by oxidation conditions, leading to phase separation and heterogeneity in composition. By using high substrate temperatures and low oxygen partial pressures, well-crystallized Fe2TiO4 thin films can be achieved through molecular beam epitaxy.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Physics, Condensed Matter
Patricia Perez-Bailac et al.
Summary: The study investigates the dependence of the relative stability of surface and subsurface oxygen vacancies in CeO2 on crystal facets. The results show that the preference of vacancies for surface or subsurface sites is facet- and concentration-dependent, with corresponding locations of Ce3+ polarons. The stability of vacancies on different facets is influenced by packing density, lattice relaxation effects, and localization of excess charge.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
