相关论文: Enhanced Photoabsorption from Cobalt Implanted Rut…
TiO2 is a wide band-gap semiconductor that has been intensively investigated for photocatalysis and water-spiting. However, weak light absorption in the visible region of the spectrum poses stringent limitation to its practical application.…
Because of its exceptionally large Pockels coefficient, barium titanate (BaTiO$_3$) is a promising material for various photonic applications at both room and cryogenic temperatures, including electro-optic modulation, frequency comb…
In the present work we grow self-organized TiO2 nanotube arrays with a defined and controlled regular spacing between individual nanotubes. These defined intertube gaps allow to build up hierarchical 1D-branched structures, conformally…
Sensing response of individual single-crystal titania nanowires configured as chemiresistors for detecting reducing (CO, H2) and oxidizing (O2) gases is shown to be sensitive to visible light illumination. It is assumed that doping of the…
The integration of complex oxides on silicon presents opportunities to extend and enhance silicon technology with novel electronic, magnetic, and photonic properties. Among these materials, barium titanate (BaTiO3) is a particularly strong…
Polaron formation plays a major role in determining the structural, electrical and chemical properties of ionic crystals. Using a combination of first principles calculations and scanning tunneling microscpoy/atomic force microscopy…
The photo-induced desorption and oxidation of CO on Ru(0001) is simulated using ab initio molecular dynamics with electronic friction that accounts for the non-equilibrated excited electrons and phonons. Different (O,CO) coverages are…
The phase diagram of surface structures for the model catalyst RuO2(110) in contact with a gas environment of O2 and CO is calculated by density-functional theory and atomistic thermodynamics. Adsorption of the reactants is found to depend…
The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,…
We perform linear and non-linear photon absorption calculations in topological insulator ultra-thin films on a substrate. Due to the unique band structure of the coupled topological surface states, novel features are observed for suitable…
Photocatalytic CO2 conversion is a clean technology to deal with CO2 emissions, and titanium oxide (TiO2) polymorphs are the most investigated photocatalysts for such an application. In this study, black TiO2 brookite is produced by a…
We use density functional theory (DFT) calculations to investigate structural models consisting of anatase TiO2(101) slabs covered by reduced overlayers formed by (101) crystallographic shear planes (CSPs). Ab initio thermodynamics supports…
Ion implantation is an interesting method to dope semiconducting materials such as zinc oxide provided that the implantation-induced defects can be subsequently removed. Nitrogen implantation followed by anneals under O2 were carried out on…
The local structures and optical absorption characteristic of Fe doped TiO2 nanoparticles synthesized by the sol-gel method were characterized by X-ray Diffraction (XRD), X-ray absorption fine structure spectroscopy (XAFS) and UV-Vis…
Photocatalytic nitrogen reduction under ambient conditions represents a promising pathway toward sustainable ammonia production. However, the fundamental mechanisms, particularly the role of photogenerated charge carriers and their…
We characterized CO2 adsorption and diffusion on the missing row reconstructed Cu(100)-O surface using a combination of scanning tunneling microscopy (STM) and density functional theory (DFT) calculations with dispersion. We deposited CO2…
Black TiO2 with/without noble metal has been proposed for visible photocatalyst, still leaving poor catalyst efficiency. Alternatively, phase-mixed TiO2 such as anatase and rutile has been commonly used for visible catalysts with the…
We investigate the adsorption of cobalt phthalocyanine (CoPc) molecules on a thin layer of cobalt oxide grown on Ir(100). To that end we compare the results of low-temperature scanning tunneling microscopy (STM) with those of ab-initio…
This article reports a concept of heat-induced topological modifications of non-layered WO 3 followed by successful synthesis of oxygen-vacant more-porous nanosheets with exposed active (002) facet. Experimental measurements and Density…
The adsorption profiles and electronic structures of Pt$_n$ (n = 1--4) clusters on stoichiometric, reduced and reconstructed rutile TiO$_2$(110) surfaces were systematically studied using on site d-d Coulomb interaction corrected hybrid…