相关论文: Water oxidation catalysis on reconstructed NaTaO$_…
$SrVO_3$ (SVO), a model correlated metal and a promising transparent conducting oxide, develops a several-nanometer-thick near-surface region (NSR), rich in $V^{5+}$ species under ambient conditions. This oxidized layer obscures the…
Catalytic conversion of CO$_2$ into useful chemicals is an attractive alternative to expensive physical carbon sequestration methods. However, this approach is challenging because current chemical conversion methods employ high temperatures…
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
Kinetics of molecular oxygen / Au (001) surface interaction has been studied at high temperature and near atmospheric pressures of O2 gas with in situ x-ray scattering measurements. We find that the hexagonal reconstruction (hex) of Au…
We present a systematic theoretical investigation of the surface properties, stability and reactivity, of rock-salt type alkaline-earth metal oxides including MgO, CaO, SrO, and BaO. The accuracy of commonly used exchange-correlation…
The surfaces of perovskite oxides affect their functional properties, and while a bulk-truncated (1$\times$1) termination is generally assumed, its existence and stability is controversial. Here, such a surface is created by cleaving the…
Improving the stability of electrocatalysts for the oxygen evolution reaction (OER) through materials design has received less attention than improving their catalytic activity. We explored the effect of Mn addition to a cobalt oxide for…
Plateaus in water adsorption isotherms on hydroxylated BeO surfaces suggest significant differences between the hydroxylated (100) and (001) surface structures and reactivities. Density functional theory structures and energies clarify…
Surface reactivity is important in modifying the physical and chemical properties of surface sensitive materials, such as the topological insulators (TIs). Even though many studies addressing the reactivity of TIs towards external gases…
In this report we present a theoretical investigation of the potential-energy diagram for water formation from adsorbed O and H species on Rh(111) and Pt(111) surfaces. The study is based on accurate first-principles calculations applying…
The interfacial behavior of quantum materials leads to emergent phenomena such as two dimensional electron gases, quantum phase transitions, and metastable functional phases. Probes for in situ and real time surface sensitive…
The polar interface between LaAlO$_{3}$ and SrTiO$_{3}$ has shown promise as a field effect transistor, with reduced (nanoscale) feature sizes and potentially added functionality over conventional semiconductor systems. However, the…
An extensive theoretical investigation of the nonpolar (10$\bar{1}$0) and (11$\bar{2}$0) surfaces as well as the polar zinc terminated (0001)--Zn and oxygen terminated (000$\bar{1}$)--O surfaces of ZnO is presented. Particular attention is…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
We provide insights into the influence of surface termination on the oxygen vacancy incorporation for the perovskite model material SrTiO3 during annealing in reducing gas environments. We present a novel approach to control to tailor the…
In this study we investigate the structural and chemical changes of monatomic CoO$_2$ chains grown self-organized on the Ir(100) surface [P. Ferstl et al., PRL 117, 2016, 046101] and on Pt(100) under reducing and oxidizing conditions. By a…
Combination of neutron and X-ray reflectometry was used to study the vertical structure of 100 nm-thin copper films with implanted oxygen ions of energy E = [10-30] keV and doses D=[0.2-5.4]x$10^{16}$ $cm^{-2}$. The study shows that oxygen…
We investigated the effects of paramagnetic (PM) fluctuations on the thermochemistry of the MnO(100) surface in the oxygen evolution reaction (OER) using the "noncollinear magnetic sampling method \textit{plus} $U$" (NCMSM$+U$). Various…
Hematite ${\alpha}-Fe_{2}O_{3}(0001)$ is the most-investigated iron oxide model system in photo and electrocatalytic research. The rich chemistry of Fe and O allows for many bulk and surface transformations, but their control is…
Combining high-resolution core-level spectroscopy (HRCLS), scanning tunneling microscopy (STM) and density-functional theory (DFT) calculations we reanalyze the Pd(100)-(SQRT(5) x SQRT(5) R27^o)-O surface oxide phase. We find that the…