Understanding the prototype catalyst TiO2 surface with the help of density functional theory calculation
R Wang, B Wang, AS Abdullahi… - Wiley Interdisciplinary …, 2024 - Wiley Online Library
Titanium dioxide (TiO2) is one of the most technologically promising oxides with a broad
range of catalytic and photocatalytic activities. Theoretical modeling, especially density …
range of catalytic and photocatalytic activities. Theoretical modeling, especially density …
Photocatalytic ethane conversion on rutile TiO 2 (110): identifying the role of the ethyl radical
Oxidative dehydrogenation of ethane (C2H6, ODHE) is a promising approach to producing
ethene (C2H4) in the chemical industry. However, the ODHE needs to be operated at a high …
ethene (C2H4) in the chemical industry. However, the ODHE needs to be operated at a high …
Wavelength-Dependent Activity of Oxygen Species in Propane Conversion on Rutile TiO2(110)
Photocatalytic oxidative dehydrogenation of propane (C3H8) into propene (C3H6) under
mild conditions holds great potential in the chemical industry, but understanding how active …
mild conditions holds great potential in the chemical industry, but understanding how active …
Photon Stimulated Desorption of C6H6 on Rutile TiO2(110): Hole or Electron Regulated?
The photodesorption of benzene (C6H6) from rutile (R)-TiO2 (110) is a useful method to
investigate the interfacial charge/energy transfer processes between adsorbates and R-TiO2 …
investigate the interfacial charge/energy transfer processes between adsorbates and R-TiO2 …
Modulating the energetics of C–H bond activation in methane by utilizing metalated porphyrinic metal–organic frameworks
In recent years, much effort has been directed toward utilizing metal–organic frameworks
(MOFs) for activating C–H bonds of light alkanes. The energy demanding steps involved in …
(MOFs) for activating C–H bonds of light alkanes. The energy demanding steps involved in …
Excitonic Effects of the Excited-State Photocatalytic Reaction at the Molecule/Metal Oxide Interface
L Wang, X Liu, L Wan, Y Gao, X Wang… - The Journal of …, 2024 - ACS Publications
Excitonic effects caused by the Coulomb interaction between electrons and holes play a
crucial role in photocatalysis at the molecule/metal oxide interface. As an ideal model for …
crucial role in photocatalysis at the molecule/metal oxide interface. As an ideal model for …
Low-Temperature Ethylbenzene Conversion on Rutile TiO2(100) via Photocatalysis: The Strong Photon Energy Dependence
Direct dehydrogenation of alkanes under mild conditions offers a green route to produce
valuable olefins, but realizing C–H bond activation at a low temperature presents a …
valuable olefins, but realizing C–H bond activation at a low temperature presents a …