Theoretical insights into the surface physics and chemistry of redox-active oxides
Redox-active oxides find use in many applications, including catalysts, photovoltaic devices,
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …
Sustainable organic synthesis promoted on titanium dioxide using coordinated water and renewable energies/resources
M Yamauchi, H Saito, T Sugimoto, S Mori… - Coordination Chemistry …, 2022 - Elsevier
There is an increasing demand to replace conventional industrial systems that emit massive
amounts of CO 2 with lower-carbon emitting systems, and this has spurred research on the …
amounts of CO 2 with lower-carbon emitting systems, and this has spurred research on the …
[HTML][HTML] Free energy of proton transfer at the water–TiO 2 interface from ab initio deep potential molecular dynamics
TiO2 is a widely used photocatalyst in science and technology and its interface with water is
important in fields ranging from geochemistry to biomedicine. Yet, it is still unclear whether …
important in fields ranging from geochemistry to biomedicine. Yet, it is still unclear whether …
[HTML][HTML] Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations
Water adsorption and dissociation processes on pristine low-index TiO2 interfaces are
important but poorly understood outside the well-studied anatase (101) and rutile (110). To …
important but poorly understood outside the well-studied anatase (101) and rutile (110). To …
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
The BigDFT project was started in 2005 with the aim of testing the advantages of using a
Daubechies wavelet basis set for Kohn–Sham (KS) density functional theory (DFT) with …
Daubechies wavelet basis set for Kohn–Sham (KS) density functional theory (DFT) with …
pH Dependence of MgO, TiO2, and γ-Al2O3 Surface Chemistry from First Principles
We investigate the pH-dependent surface chemistry of three relevant and widely used
oxides, MgO, TiO2, and γ-Al2O3, from ab initio molecular dynamics simulations at the level …
oxides, MgO, TiO2, and γ-Al2O3, from ab initio molecular dynamics simulations at the level …
Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO2
The photocatalytic activity of TiO2 for water splitting has been known for decades, yet the
adsorption structure and hydrogen bonding of water at the interface with TiO2 have …
adsorption structure and hydrogen bonding of water at the interface with TiO2 have …
Understanding the nature and location of hydroxyl groups on hydrated titania nanoparticles
TiO2 nanoparticles (NPs) are intensively studied and widely used due to their huge potential
in numerous applications involving their interaction with ultraviolet light (eg, photocatalysis …
in numerous applications involving their interaction with ultraviolet light (eg, photocatalysis …
Proton-coupled defects impact O–H bond dissociation free energies on metal oxide surfaces
RE Warburton, JM Mayer… - The Journal of Physical …, 2021 - ACS Publications
Proton-coupled electron transfer (PCET) reactions on metal oxides require coupling
between proton transfer at the solid–liquid interface and electron transfer involving defects at …
between proton transfer at the solid–liquid interface and electron transfer involving defects at …
[HTML][HTML] Morphology, Surface Structure and Water Adsorption Properties of TiO2 Nanoparticles: A Comparison of Different Commercial Samples
Water is a molecule always present in the reaction environment in photocatalytic and
biomedical applications of TiO2 and a better understanding of its interaction with the surface …
biomedical applications of TiO2 and a better understanding of its interaction with the surface …