Defective TiO2- x for High-Performance Electrocatalytic NO Reduction toward Ambient NH3 Production.
Sign Up to like & getrecommendations! Published in 2023 at "Small"
DOI: 10.1002/smll.202300291
Abstract: Synthesis of green ammonia (NH3 ) via electrolysis of nitric oxide (NO) is extraordinarily sustainable, but multielectron/proton-involved hydrogenation steps as well as low concentrations of NO can lead to poor activities and selectivities of electrocatalysts.… read more here.
Keywords: tio2 high; defective tio2; tio2; tio2 101 ... See more keywords
An unexpected interaction between a H2O2 molecule and anatase TiO2(101) surface
Sign Up to like & getrecommendations! Published in 2019 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2019.07.032
Abstract: Abstract In this paper, the interactions between a H2O2 molecule and anatase TiO2(101) (A-TiO2) surface are studied by first-principle calculations. It is found that a H2O2 molecular can adsorb or dissociate on A-TiO2(101) surface, in… read more here.
Keywords: surface; 101 surface; anatase tio2; tio2 101 ... See more keywords
Unique adsorption behaviors of NO and O2 at hydrogenated anatase TiO2(101)
Sign Up to like & getrecommendations! Published in 2018 at "Chinese Chemical Letters"
DOI: 10.1016/j.cclet.2018.01.014
Abstract: Abstract Titanium dioxide (TiO2) is one of the most widely studied transition metal oxides, especially for its unique performances in heterogeneous photocatalysis. Different phases of TiO2 have been found to exhibit different photo-activities, though the… read more here.
Keywords: tio2; tio2 101; adsorption behaviors; hydrogenated anatase ... See more keywords
Canonical, Deprotonated or Zwitterionic? A Computational Study on Amino Acid Interaction with the TiO2 (101) Anatase Surface
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b03305
Abstract: The interaction of 11 amino acids with the TiO2 (101) anatase surface was investigated by means of PBE-D2* periodic simulations, both from a static and dynamic points of view. Several adsorption states, with the amino… read more here.
Keywords: amino acids; amino acid; surface; tio2 101 ... See more keywords
Hybrid Density-Functional Calculations of Formic Acid on Anatase TiO2 (101) Surfaces
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b06957
Abstract: Recent experimental observations suggested that the presence of oxygen vacancies on TiO2 surfaces affects the adsorption mode of formic acid (Xu, M.; Catal. Today 2012, 182, 12). Here we use density functional theory and the… read more here.
Keywords: density functional; tio2 101; 101 surfaces; formic acid ... See more keywords
Methanol on Anatase TiO2 (101): Mechanistic Insights into Photocatalysis
Sign Up to like & getrecommendations! Published in 2017 at "ACS Catalysis"
DOI: 10.1021/acscatal.7b02003
Abstract: The photoactivity of methanol adsorbed on the anatase TiO2 (101) surface was studied by a combination of scanning tunneling microscopy (STM), temperature-programmed desorption (TPD), X-ray photoemission spectroscopy (XPS), and density functional theory (DFT) calculations. Isolated… read more here.
Keywords: methanol anatase; methanol; tio2 101; dft calculations ... See more keywords
Selective Removal of Uranyl from Aqueous Solutions Containing a Mix of Toxic Metal Ions Using Core–Shell MFe2O4–TiO2 Nanoparticles of Montmorillonite Edge Sites
Sign Up to like & getrecommendations! Published in 2018 at "ACS Sustainable Chemistry & Engineering"
DOI: 10.1021/acssuschemeng.8b03129
Abstract: Usually, uranyl (UO22+) is competitively adsorbed by coexisting potentially toxic metal ions (Xn+: Rb+, Sr2+, Cr3+, Mn2+, Ni2+, Zn2+, Cd2+) that limit the adsorbent application. Here, the core–shell MFe2O4–TiO2 (M = Mn, Fe, Zn, Co,… read more here.
Keywords: tio2; core shell; metal ions; tio2 101 ... See more keywords
Mechanism of H adatoms improving the O2 reduction reaction on the Zn-modified anatase TiO2 (101) surface studied by first principles calculation.
Sign Up to like & getrecommendations! Published in 2018 at "Dalton transactions"
DOI: 10.1039/c8dt00931g
Abstract: First principles calculations were performed to cast insight into the mechanism of the improvement of O2 reduction reaction (ORR) activity by Zn and H interstitials on the anatase TiO2 (101) surface. For the Zn-modified anatase… read more here.
Keywords: 101 surface; surface; tio2 101; modified anatase ... See more keywords
Influences of MgO(001) and TiO2(101) Supports on the Structures and Properties of Au Nanoclusters
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DOI: 10.3390/catal10010016
Abstract: Due to the unique structures, photoelectric properties, good catalytic activity, and broad potential applications, gold nanoclusters (Au n ) received extensive attention in catalysis, bioengineering, environmental engineering, and so on. In the present work, the… read more here.
Keywords: structures properties; mgo 001; 001 tio2; influences mgo ... See more keywords
Theoretical Study of Ultrafast Electron Injection into a Dye/TiO2 System in Dye-Sensitized Solar Cells
Sign Up to like & getrecommendations! Published in 2018 at "Journal of the Korean Physical Society"
DOI: 10.3938/jkps.72.1307
Abstract: The ultrafast injection of excited electrons in dye/TiO2 system plays a critical role, which determines the device’s efficiency in large part. In this work, we studied the geometrical structures and electronic properties of a dye/TiO2… read more here.
Keywords: tio2; dye tio2; tio2 101; injection ... See more keywords