Harmonizing the bilateral bond strength of the interfacial molecule in perovskite solar cells
Interfacial molecules have been demonstrated to improve the photovoltaic performance of
perovskite solar cells (PSCs). However, the effect is influenced by the targeted substrate …
perovskite solar cells (PSCs). However, the effect is influenced by the targeted substrate …
Modeling Single‐Atom Catalysis
Electronic structure calculations represent an essential complement of experiments to
characterize single‐atom catalysts (SACs), consisting of isolated metal atoms stabilized on a …
characterize single‐atom catalysts (SACs), consisting of isolated metal atoms stabilized on a …
Spectroscopy of radicals, clusters, and transition states using slow electron velocity-map imaging of cryogenically cooled anions
DM Neumark - The Journal of Physical Chemistry A, 2023 - ACS Publications
Slow electron velocity-map imaging of cryogenically cooled anions (cryo-SEVI) is a high-
resolution variant of anion photoelectron spectroscopy that has been applied with …
resolution variant of anion photoelectron spectroscopy that has been applied with …
Unraveling the atomic structure and dissociation of interfacial water on anatase TiO 2 (101) under ambient conditions with solid-state NMR spectroscopy
L Yang, M Huang, N Feng, M Wang, J Xu, Y Jiang… - Chemical …, 2024 - pubs.rsc.org
Anatase TiO2 is a widely used component in photo-and electro-catalysts for water splitting,
and the (101) facet of anatase TiO2 is the most commonly exposed surface. A detailed …
and the (101) facet of anatase TiO2 is the most commonly exposed surface. A detailed …
Fine-Tuning the Photocatalytic Activity of the Anatase {1 0 1} Facet through Dopant-Controlled Reduction of the Spontaneously Present Donor State Density
The present study highlights the importance of the net density of charge carriers at the
ground state on photocatalytic activity of the faceted particles, which can be seen as a highly …
ground state on photocatalytic activity of the faceted particles, which can be seen as a highly …
[HTML][HTML] Solid-state NMR of active sites in TiO2 photocatalysis: a critical review
N Feng, J Xu, F Deng - Chemical Synthesis, 2024 - oaepublish.com
Titanium dioxide (TiO 2) is one of the optimal semiconductor metal oxide photocatalysts with
a wide range of application fields, such as heterogeneous catalysis, energy science, and …
a wide range of application fields, such as heterogeneous catalysis, energy science, and …
[HTML][HTML] Water film-mediated photocatalytic oxidation of oxalate on TiO2
Water films on minerals under humid environment can be photocatalytic hotspots when
exposed to sunlight or artificial sources of ultraviolet (and visible) radiation. In this study, we …
exposed to sunlight or artificial sources of ultraviolet (and visible) radiation. In this study, we …
Confinement Effects on Proton Transfer in TiO2 Nanopores from Machine Learning Potential Molecular Dynamics Simulations
Improved understanding of proton transfer in nanopores is critical for a wide range of
emerging applications, yet experimentally probing mechanisms and energetics of this …
emerging applications, yet experimentally probing mechanisms and energetics of this …
Ab initio molecular dynamics of solvation effects and reactivity at the interface between water and ascorbic acid covered anatase TiO2 (101)
In this work, we present a detailed study of the interaction between ascorbic acid (L‐asc)
and anatase TiO2 (101) surface both in gas phase and in contact with water by using density …
and anatase TiO2 (101) surface both in gas phase and in contact with water by using density …
Elucidation of polyethylene glycol adsorption at the solid–H 2 O (l) interfaces of anatase TiO 2 (101) using density functional theory and molecular dynamics …
HJ Chun, KS Kim, G Ha - Journal of Materials Chemistry A, 2024 - pubs.rsc.org
TiO2 is the most successful oxide that has been used in a wide range of applications in the
industrial, agricultural, pharmaceutical, and medical fields over decades. The technology for …
industrial, agricultural, pharmaceutical, and medical fields over decades. The technology for …