Weakened Interfacial Hydrogen Bond Connectivity Drives Selective Photocatalytic Water Oxidation toward H2O2 at Water/Brookite-TiO2 Interface
G Ren, M Zhou, H Wang - Journal of the American Chemical …, 2024 - ACS Publications
The formation of H2O2 through the two-electron photocatalytic water oxidation reaction
(WOR) is significant but encounters the competition with the four-electron O2 evolution …
(WOR) is significant but encounters the competition with the four-electron O2 evolution …
On the application of Marcus–Hush theory to small polaron chemical dynamics in oxides: its relationship to the Holstein model and the importance of lattice–orbital …
Z Wang, B Miglani, S Yuan, KH Bevan - Physical Chemistry Chemical …, 2024 - pubs.rsc.org
The chemical dynamics of small polaron hop** within oxides is often interpreted through
two-site variations on Marcus–Hush theory, while from a physics perspective small polaron …
two-site variations on Marcus–Hush theory, while from a physics perspective small polaron …
Brookite, a sometimes under evaluated TiO 2 polymorph
Some of the advancements concerning the study of phase-pure brookite and, especially,
brookite-containing TiO2 mixed phases are reviewed. Relevance is given to their …
brookite-containing TiO2 mixed phases are reviewed. Relevance is given to their …
Polaron-Based Electronic Conduction in Mixed Ionic-Electronic Conducting Lithium Garnets
Recent research has demonstrated that doped lithium garnet compositions with mixed ionic–
electronic conducting (MIEC) properties can significantly enhance the performance of solid …
electronic conducting (MIEC) properties can significantly enhance the performance of solid …
Design principles for grain boundaries in solid‐state lithium‐ion conductors
Lithium dendrite formation and insufficient ionic conductivity remain primary concerns for the
utilization of solid‐state batteries. Given that the interpretation of experimental results for …
utilization of solid‐state batteries. Given that the interpretation of experimental results for …
[HTML][HTML] Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states
Through the use of the piecewise-linearity condition of the total energy, we correct the self-
interaction for the study of polarons by constructing nonempirical functionals at the semilocal …
interaction for the study of polarons by constructing nonempirical functionals at the semilocal …
Polaron hop** through piecewise-linear functionals
We use piecewise-linear functionals to study the polaron energy landscape and hop**
rates in β-Ga 2 O 3, which we adopt as an example of an anisotropic material hosting …
rates in β-Ga 2 O 3, which we adopt as an example of an anisotropic material hosting …
Investigation of the local photothermal effects by fabricating a CQDs/Au/TiO 2 photoelectrode in a PEC water splitting system
A Cao, L Sang, Z Yu, Y Zhao, X Wang… - Catalysis Science & …, 2022 - pubs.rsc.org
The high efficiency of the photoanode material is of great significance for
photoelectrochemical (PEC) water splitting. Herein, a CQDs/Au/TiO2 nanorod array …
photoelectrochemical (PEC) water splitting. Herein, a CQDs/Au/TiO2 nanorod array …
Do Small Hole Polarons Form in Bulk Rutile TiO2?
S McBride, W Chen, T Cuk… - The Journal of Physical …, 2024 - ACS Publications
Hole transport and localization through small polarons are essential to the performance of
TiO2 in photocatalysis applications. The existence of small hole polarons in bulk rutile TiO2 …
TiO2 in photocatalysis applications. The existence of small hole polarons in bulk rutile TiO2 …
CO2 adsorption and activation on Ag (1 1 1) surfaces in the presence of surface charge density: A static gas phase DFT study
MG Sandoval, J Walia, MSE Houache… - Applied Surface …, 2023 - Elsevier
The CO 2 reduction reaction on Ag in the presence of surface plasmons are of strong
interest in photocatalysis. Here, two Density Functional Theory (DFT) approaches are …
interest in photocatalysis. Here, two Density Functional Theory (DFT) approaches are …