相关论文: $\mathrm{O_2}$ reduction at a DMSO/Cu(111) model b…
This paper is the second part of a series of papers about empirical approaches to open circuit voltage (OCV) modeling and its performance comparison in lithium-ion batteries. The first part of the series introduced various sources of…
Hydroxylation of the rutile TiO$_2$ (110) surface has attracted much attention as the excess unpaired electrons introduced by hydroxyls play a critical role in surface chemistry and photocatalysis process of this material. In this work,…
We report the electrochemical performance of nanostructures of Na$_{0.66}$V$_4$O$_{10}$ as cathode material for rechargeable batteries. The Rietveld refinement of room temperature x-ray diffraction pattern shows the monoclinic phase with…
In this paper we review several approaches to mathematical modeling of simple battery cells and develop these ideas further with emphasis on charge recovery and the response behavior of batteries to given external load. We focus on models…
We investigated optical absorption coefficient spectra of an epitaxial VO2 film in wide photon energy (0.5 - 5.0 eV) and temperature (100 - 380 K) regions. In its insulating phase, we observed two d-d transition peaks around 1.3 eV and 2.7…
In condensed matter, scattering processes determine the transport of charge carriers. In case of heterostructures, interfaces determine many dynamic properties like charge transfer and transport and spin current dynamics. Here we discuss…
Conversion cathode materials are gaining interest for secondary batteries due to their high theoretical energy and power density. However, practical application as a secondary battery material is currently limited by practical issues such…
New expressions are derived for photoemission, which allow experimental electron energy loss data to be used for estimating losses in photoemission. The derivation builds on new results for dielectric response and mean free paths of…
In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…
Water is an important molecule in interstellar and circumstellar environments. Previous observations of mid-infrared rotational lines of OH suggest that these lines may be used to probe the photodissociation of water. In this work, cross…
The electrical double layer (EDL) at aqueous solution-metal oxide interfaces critically affects many fundamental processes in electrochemistry, geology and biology, yet understanding its microscopic structure is challenging for both theory…
The rechargeable aprotic Li-air (O2) battery is a promising potential technology for next generation energy storage, but its practical realization still faces many challenges. In contrast to the standard Li-O2 cells, which cycle via the…
Non-aqueous Li-O2 batteries are promising for next generation energy storage. New battery chemistries based on LiOH, rather than Li2O2, have recently been reported in systems with added water, one using a soluble additive LiI and the other…
We analyze, with Density Functional Theory (DFT) calculations, the adsorption energies of Li$_2$O$_2$, Na$_2$O$_2$ and NaO$_2$ on clean and oxygen passivated TiC (111) surfaces. We show, that after deposition of two molecular layers of…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
Water-solid interfaces pervade the natural environment and modern technology. On some surfaces, water-water interactions induce the formation of partially dissociated interfacial layers; understanding why is important to model processes in…
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…
Electrochemical energy and substance conversion devices involve complex electrode processes, characterized by multiple charge transfer steps, competing pathways, and various intermediates. Such complexity makes it challenging to enhance…
We report a resonant inelastic x-ray scattering study of electronic excitations in Li_2CuO_2, an insulating compound comprised of ribbons of edge-sharing copper-oxygen chains. Three excitations, which show little dependence on momentum…
Quantitative description of reaction mechanisms in aqueous phase electrochemistry requires experimental characterization of local water structure at the electrode/aqueous interface and its evolution with changing potential. Gaining such…