Related papers: A physical method for investigating defect chemist…
Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We…
Based on detailed electronic structure and spectroscopy obtained using DFT-based many-body techniques, the redox behavior of Fe impurities in BaTiO$_3$ is investigated. It is observed that Fe impurities exhibit a mixed valence nature,…
Oxide heterostructures represent a unique playground for triggering the emergence of novel electronic states and for implementing new device concepts. The discovery of 2D conductivity at the $LaAlO_3/SrTiO_3$ interface has been linking for…
Proton-conducting solid acids could enable water-free operation of high-temperature fuel cells. However, systematic materials screening has, hitherto, been computationally prohibitive. Here, we introduce a two-stage high-throughput…
Semiconducting oxides with reducible cations are ideal platforms for various functional applications in nanoelectronics and catalysts. Here we report an ultrathin monolayer alpha-MoO3 where tunable electronic properties and different gas…
Hydrogen-based direct reduction offers a sustainable pathway to decarbonize the metal production industry. However, stable metal oxides, like Cr$_2$O$_3$, are notoriously difficult to reduce, requiring extremely high temperatures (above…
A novel concept of a measurement technology for the localization and determination of the size of gas bubbles is presented, which is intended to contribute to a further understanding of the dynamics of efficiency-reducing gas bubbles in…
Variations with oxygen concentration of titanium lattice parameters are obtained by means of ab initio calculations, considering the impact of oxygen ordering. The quasiharmonic approximation is used to take into account the thermal…
Despite the concerted effort of several research groups, a detailed experimental account of defect dynamics in high-quality single- and few-layer transition metal dichalcogenides remain elusive. In this paper we report an experimental study…
Oxygen activity and surface stability are two key parameters in the search for advanced materials for intermediate temperature solid oxide electrochemical cells, as overall device performance depends critically on them. In particular $in$…
This work demonstrates biological detection of a low concentration of O3 by measuring electrochemical impedances of tissues in tobacco and tomato plants located indoor and outdoor. The lower range of generated ozone in the O3-air mix is…
This work reports on temperature-induced out-diffusion and concentration decay of the prominent intrinsic point defect VNi (nickel vacancy) in the wide-gap p-type semiconductor nickel oxide (NiO). VNi can easily be introduced into NiO thin…
Solid oxide fuel cells are efficient energy conversion devices essential to clean energy development, yet their broad application is limited by material challenges, including sluggish oxygen reduction kinetics at intermediate temperatures,…
This study investigates two critical aspects of the gas sensing mechanism in metal oxide sensors: (1) the conditions that maximize chemisorbed oxygen concentration as a function of temperature and oxygen partial pressure, and (2) which…
Ferroics based on transition-metal (TM) substituted SrTiO$_{3}$ have called much attention as magnetism and/or ferroelectricity can be tuned by using cations substitution and defects, strain and/or oxygen deficiency. C. A. Ross et al.…
A novel microfabricated, all-electrical measurement platform is presented for a direct, accurate and rapid determination of the thermal conductivity and diffusivity of liquid and solid materials. The measurement approach is based on the…
The applicability of standard methods for compositional analysis is limited for H-containing films. Neutron reflectometry is a powerful, non-destructive method that is especially suitable for these systems due to the large negative…
The synthesis of the photochromic YHO films is based on the oxidation of deposited yttrium hydride in ambient conditions. The actual state of the films during the deposition process, which is influenced by the deposition pressure and the…
Proper orthogonal decomposition (POD) is often employed in developing reduced-order models (ROM) in fluid flows for design, control, and optimization. Contrary to the usual practice where velocity field is the focus, we apply the POD…
This paper describes the use of a high-stability quartz-crystal microbalance (QCM) to measure the mass of a gas absorbed on and in the metal electrode on the quartz oscillator, when the gas pressure is low and the gas can be considered as…