We present a strategy to prepare highly active Au/ZnO catalyst for CO oxidation by introducing abundant Zn- and O-vacancy defects into ZnO support of mesocrystal form. Two different supports were chosen comparison; almost defect-free nanorods (NR-ZnO) twin-brush-like mesocrystals (TB-ZnO) with rich Zn/O-vacancy gave Au/NR-ZnO Au/TB-ZnO upon deposition gold nanoparticles. The catalytic test over showed an enhanced activity that was 153 times greater than the Au/NR-ZnO. dramatic enhancement in...

In this study, a decreased oxygen vacancy concentration [V_o] and an increased ZrO₂-HfO₂ interface area were experimentally theoretically demonstrated to favor the formation of ferroelectric orthorhombic phase (FE o-phase), whereas (by forming alloy) favored anti-ferroelectric tetragonal (AFE t-phase). High remanent polarization (2P<inline-formula> <tex-math notation="LaTeX">$_{r} = 51\,\,\mu \text{C}$ </tex-math></inline-formula>/cm²) was achieved,...

Highly dispersed supported gold with strong metal–support interaction is a desirable material for heterogeneous catalysis. Unlike current dispersion strategies of depositing from solution to support, we report herein new method producing highly clusters on ZnO mesocrystal. The appeared defect-rich twin-brush mesocrystals (TB-ZnO) via an in-and-out process: (i) mixed Au/Zn oxide was formed first after deposition-precipitation Au AuCl4–, (ii) fine grow the underneath surface heating. TB-ZnO...

Despite the numerous devoted studies, water at solid interfaces remains puzzling. An ongoing debate concerns nature of interfacial a hydrophilic surface, whether it is more solid-like, ice-like, or liquid-like. To answer this question, complete picture distribution molecule structure and molecular interactions has to be obtained in non-invasive way on an ultrafast time scale. We developed new experimental technique that extends classical acoustic level. Using nanoacoustic waves with...

Reconstruction of α-quartz (0001) surfaces is studied using combined classical molecular dynamics and density functional theory. Five reconstruction patterns are identified, including three (2×1) two (1×1) patterns. The energetically most stable surface structure found to be a pattern, several can coexist in large-scale surface. A combination structures explain the experimentally observed (2×2) diffraction pattern.

Interactions between thin water films and \ensuremath{\alpha}-quartz (0001) surfaces are studied using first-principles density functional theory (DFT) calculations. Layer-by-layer deposition with up to five layers of film on both bare fully hydroxylated is examined. Except for monolayer adsorption, the interactions quartz Si-O-Si terminations found be relatively weak, adsorption energies similar hydrogen bonding strength. However, hydroxyl much stronger, a film-surface energy an order...

The first wetting layer on the GaN (0001) surface has been investigated at level of density functional theory. Many water adsorption models have analyzed and it is observed that number molecules can be dissociated limited to 0.375 ML sites; further dissociation will cost energy penalty. coverage hydroxyl groups could up 0.75 instead. It also additional charge totally transfer adsorbates when ML. Meanwhile, states disappear all sites are occupied by or intact water. All these phenomena...

The ability of band offsets at multiferroic/metal and multiferroic/electrolyte interfaces in controlling charge transfer thus altering the photoactivity performance has sparked significant attention solar energy conversion applications. Here, we demonstrate that two play key role determining transport direction a downward self-polarized BFO film. Electrons tend to move BFO/electrolyte interface for water reduction. Our experimental first-principle calculations reveal presence neodymium (Nd)...

Recently, superconcentrated electrolytes have been successfully employed in Li-ion batteries because of their enhanced reductive stability and formation an excellent solid electrolyte interphase (SEI). Herein, we performed density functional theory-based molecular dynamics (DFT-MD) simulations to delineate the initial processes occurring at interface Li metal bis(trifluoromethanesulfonyl)imide ([Li][TFSI]) acetonitrile (AN) thoroughly determine structural evolution SEI that formed near...

Nearly epitaxially grown ferroelectric Hf <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.5</inf> Zr O xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> (HZO) films on (001) n <sup xmlns:xlink="http://www.w3.org/1999/xlink">+</sup> -Si(3E19/cm 3) and n+ -Ge(3E20/cm substrates exhibit record remanent polarization (2P r) of 84 73$\mu$C/cm xmlns:xlink="http://www.w3.org/1999/xlink">2</sup> , respectively, which are higher than that amorphous SiO...

We use the density functional theory method to study dry (1 × 1) α-quartz (0001) surfaces that have Frenkel-like defects such as oxygen vacancy and displacement. These distinctively different effects on water–silica interface depending whether adsorbent is a single water molecule, cluster, or thin film. The adsorption energies, bonding charge transfer redistributions are analyzed, from which we find existence of defect enhances molecule cluster surface interaction by large amount, but has...

In this work, the pathways for polarization switching of hafnium oxide (HfO2) orthorhombic phase were simulated via density functional theory. The energy barriers vary from 30.7 to 69.3 meV/atom depending on transition states taken in process switching. With further analysis, it is found that pathway state Pbcm suitable domain-wall motion mechanism but bears highest barrier. On other hand, tetragonal-like with lowest barrier suggest uniform mechanism. For HfO2 films composed different sizes...

Abstract By using MPI‐2 standard, we designed and implemented a new multiscale simulation architecture OPAL. It requires minimum modification to existing code as maintaining the execution efficiency. The is capable of dynamical region identification, process spawning, grid‐computing friendly. We demonstrated its usage power with simple test case: NaCl dissociation in water. shows excellent linear scaling capability, no obvious degradation observed. communication time used by OPAL negligible...

We study the hydrogen adsorption in porous frameworks composed of silsesquioxane cages linked via boron substituted aromatic structures by first-principles modeling. Such polyhedral oligomeric (POSS) can be further modified decorating them with metal atoms binding to ring linkers. have considered Sc- and Ti-doped which bind H2 so-called Kubas interaction between molecules transition atoms. It will demonstrated that maximum gravimetric capacity improved more than 7.5 wt % using longer linkers...

Cryogenic transition from metastable tetragonal phase (t-phase) to orthorhombic (o-phase) is crucial in achieving the desired ferroelectric characteristics. Observing reversible anti-ferroelectricity (AFE) ferroelectricity (FE) electrical characteristics, cryogenic experimentally analyzed Hf0.5Zr0.5O2 alloys. Furthermore, stabilized o-phase formation more favorable when applying cryogenics superlattice Hf0.5Zr0.5O2, manifesting a 23% increase remanent polarization (Pr) at 77K. To...

Metal–ferroelectric (FE)–metal structures with amorphous WOx bottom electrodes (BEs) are experimentally and theoretically demonstrated to favor the FE orthorhombic phase formation. The ferroelectric tunnel junction (FTJ) using BE ZrO2-HfO2 superlattice layer has a remanent polarization of <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$70~\mu \text{C}$ </tex-math></inline-formula> /cm2. FTJ high endurance...

We investigate systematically pump-probe spectroscopy of cold ${}^{87}\mathrm{Rb}$ atoms produced by a magneto-optical trap. The spectra are measured without the presence trapping beams or any optical molasses. Various polarization configurations probe and pump fields result in very different absorption. observed exhibit dispersive profile, dispersionlike Lorentzian profile plus profile. widths all spectral profiles narrower than natural linewidth excited state. Our work clarifies mechanisms...

We investigated thin water films on quartz (0001) surfaces using first-principles density functional theory calculations. Interfacial structure and energetics were studied through a layer-by-layer deposition. From monolayer to multilayer, the low energy state configurations adsorption sites show transition due formation of highly stable bilayer membranelike structure. The surface coated by this membrane is typical hydrogen bond strength for both dry fully hydroxylated surfaces. interactions...

By taking advantage of extremely high dielectric constant ( <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$\kappa $ </tex-math></inline-formula> ) 47, the Hf0.2Zr0.8O2 gate stacks are integrated into eight stacked mobility Ge0.95Si0.05 channels with low thermal budget notation="LaTeX">$\leqq 450$ °C) to significantly enhance notation="LaTeX">${I} _{ \mathrm{\scriptscriptstyle ON}}$ . Isotropic wet etching...