Elucidation of Rh-Induced In-Gap States of Rh:SrTiO3 Visible-Light-Driven Photocatalyst by Soft X-ray Spectroscopy and First-Principles Calculations

2012 ◽  
Vol 116 (46) ◽  
pp. 24445-24448 ◽  
Author(s):  
Seiji Kawasaki ◽  
Kazuto Akagi ◽  
Kan Nakatsuji ◽  
Susumu Yamamoto ◽  
Iwao Matsuda ◽  
...  
Keyword(s):  
Visible Light ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray ◽  
Visible Light Driven ◽  
Gap States

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

Green synthesized Ag-TiO2 for degradation of organic dye through visible light driven photo-reactor and its kinetics

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Titikshya Mohapatra ◽  
Sakshi Manekar ◽  
Vijyendra Kumar Sahu ◽  
Ashwini Kumar Soni ◽  
Sudip Banerjee ◽  
...  
Keyword(s):  
Visible Light ◽  
Mangifera Indica ◽  
Band Gap Energy ◽  
Photo Degradation ◽  
X Ray ◽  
Green Approach ◽  
Vis Spectroscopy ◽  
Rate Of Reaction ◽  
Visible Light Driven ◽  
Modification Of Titanium

Abstract This study reports a green approach for the modification of titanium dioxide (TiO2) nanoparticles with immobilization of silver nanoparticles. One of the natural sources i.e., Mangifera indica leaf extract was utilized as reducing and capping agent for the fabrication of Ag-TiO2 nanocatalyst. Further, the surface morphology and band-gap energy of prepared Ag-TiO2 were analyzed by Scanning Electron Microscopy (SEM), Energy Dispersive X-ray Spectroscopy (EDS) and UV–Vis spectroscopy. Also, it was characterized by X-ray Powder Diffraction (XRD) which provides the information regarding the crystallinity of the Ag-TiO2. Subsequently, photo activity of Ag-TiO2 was investigated for the degradation of methylene blue (MB) dye wastewater through visible light driven photoreactor. The Ag-TiO2 provided highest (68%) of photo-degradation efficiency within 110 min for 7.81 × 10−5 mol/L initial MB concentration at pH 8 by using 0.19 g/L photocatalyst. Further, addition of 10 mM H2O2 boost up the MB photodegradation to 74%. The kinetic study confirmed the MB degradation followed first order rate of reaction.

The electronic structure of defect chalcopyrite CdGa2Se4 as determined from first principles calculations and X-ray spectroscopy studies

2015 ◽  
Vol 56 (3) ◽  
pp. 492-496 ◽  
Author(s):  
A. A. Lavrentyev ◽  
B. V. Gabrelian ◽  
P. N. Shkumat ◽  
I. Ya. Nikiforov ◽  
O. V. Parasyuk ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray ◽  
Spectroscopy Studies

scholarly journals Electronic structure of β-Ta films from X-ray photoelectron spectroscopy and first-principles calculations

2019 ◽  
Vol 470 ◽  
pp. 607-612 ◽  
Author(s):  
Martin Magnuson ◽  
Grzegorz Greczynski ◽  
Fredrik Eriksson ◽  
Lars Hultman ◽  
Hans Högberg
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Photoelectron Spectroscopy ◽  
First Principles Calculations ◽  
X Ray

scholarly journals Crystal Structures of Al2Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases

Metals ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1037 ◽  
Author(s):  
Sai Wang ◽  
Changzeng Fan
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Single Crystal ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structural Relationships ◽  
Al2cu Phase ◽  
High Pressure Sintering

When processing single crystal X-ray diffraction datasets for twins of Al2Cu sample synthesized by the high-pressure sintering (HPS) method, we have clarified why the crystal structure of Al2Cu was incorrectly solved about a century ago. The structural relationships between all existing Al2Cu phases, including the Owen-, θ-, θ’-, and Ω-Al2Cu phases, were investigated and established based on a proposed pseudo Al2Cu phase. Two potential phases have been built up by adjusting the packing sequences of A/B layers of Al atoms that were inherent in all existing Al2Cu phases. The mechanical, thermal, and dynamical stability of two such novel phases and their electronic properties were investigated by first-principles calculations.

scholarly journals New Insights on the Reversible Lithiation Mechanism of TiO2(B) by Operando X-ray Absorption Spectroscopy and X-ray Diffraction Assisted by First-Principles Calculations

2014 ◽  
Vol 118 (47) ◽  
pp. 27210-27218 ◽  
Author(s):  
Marcus Fehse ◽  
Mouna Ben Yahia ◽  
Laure Monconduit ◽  
Frédéric Lemoigno ◽  
Marie-Liesse Doublet ◽  
...  
Keyword(s):  
Absorption Spectroscopy ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
X Ray Absorption

scholarly journals The Photocatalytic and Antibacterial Performance of Nitrogen-Doped TiO2: Surface-Structure Dependence and Silver-Deposition Effect

Nanomaterials ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 2261 ◽  
Author(s):  
Abdul Wafi ◽  
Erzsébet Szabó-Bárdos ◽  
Ottó Horváth ◽  
Mihály Pósfai ◽  
Éva Makó ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Visible Light ◽  
Surface Area ◽  
Photocatalytic Performance ◽  
Visible Region ◽  
Bet Surface Area ◽  
Doped Tio2 ◽  
X Ray ◽  
Nitrogen Doped ◽  
Visible Light Driven

Catalysts for visible-light-driven oxidative cleaning processes and antibacterial applications (also in the dark) were developed. In order to extend the photoactivity of titanium dioxide into the visible region, nitrogen-doped TiO2 catalysts with hollow and non-hollow structures were synthesized by co-precipitation (NT-A) and sol–gel (NT-U) methods, respectively. To increase their photocatalytic and antibacterial efficiencies, various amounts of silver were successfully loaded on the surfaces of these catalysts by using a facile photo-deposition technique. Their physical and chemical properties were evaluated by using scanning electron microscopy (SEM), transmission electron microscopy–energy dispersive X-ray spectroscopy (TEM–EDS), Brunauer–Emmett–Teller (BET) surface area, X-ray diffraction (XRD), and diffuse reflectance spectra (DRS). The photocatalytic performances of the synthesized catalysts were examined in coumarin and 1,4-hydroquinone solutions. The results showed that the hollow structure of NT-A played an important role in obtaining high specific surface area and appreciable photoactivity. In addition, Ag-loading on the surface of non-hollow structured NT-U could double the photocatalytic performance with an optimum Ag concentration of 10−6 mol g−1, while a slight but monotonous decrease was caused in this respect for the hollow surface of NTA upon increasing Ag concentration. Comparing the catalysts with different structures regarding the photocatalytic performance, silverized non-hollow NT-U proved competitive with the hollow NT-A catalyst without Ag-loading for efficient visible-light-driven photocatalytic oxidative degradations. The former one, due to the silver nanoparticles on the catalyst surface, displayed an appreciable antibacterial activity, which was comparable to that of a reference material practically applied for disinfection in polymer coatings.

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