Quantum chemical investigations on molecular clusters
A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …
Enhancement of the activity for the oxygen reduction reaction on well-defined single crystal electrodes of Pt by hydrophobic species
N Hoshi, M Nakamura - Chemistry Letters, 2021 - academic.oup.com
The activity for the oxygen reduction reaction (ORR), which is the reaction at the air
electrode of fuel cells, depends on the surface structure of the electrode markedly. This …
electrode of fuel cells, depends on the surface structure of the electrode markedly. This …
[HTML][HTML] Gas phase vibrational spectroscopy of the protonated water pentamer: the role of isomers and nuclear quantum effects
We use cryogenic ion trap vibrational spectroscopy to study the structure of the protonated
water pentamer, H+ (H2O) 5, and its fully deuterated isotopologue, D+ (D2O) 5, over nearly …
water pentamer, H+ (H2O) 5, and its fully deuterated isotopologue, D+ (D2O) 5, over nearly …
Which density functional should be used to describe protonated water clusters?
R Shi, X Huang, Y Su, HG Lu, SD Li… - The Journal of …, 2017 - ACS Publications
Protonated water cluster is one of the most important hydrogen-bond network systems.
Finding an appropriate DFT method to study the properties of protonated water clusters can …
Finding an appropriate DFT method to study the properties of protonated water clusters can …
Tuning the active plane and crystallinity of GaN microcrystals for high-performance supercapacitors through potassium nitrate-mediated synthesis
K Zhou, M Zou, J Guo, Z Xu, W Hu, Y Zhu, L Liu… - Journal of Power …, 2024 - Elsevier
The surface atomic structure and crystallinity have an important effect on the electrochemical
energy storage of electrode materials, in addition to the surface chemistry and textural …
energy storage of electrode materials, in addition to the surface chemistry and textural …
[HTML][HTML] Structural effects on water molecules on the low index planes of Pt modified with alkyl amines and the correlation with the activity of the oxygen reduction …
N Hoshi, K Saikawa, M Nakamura - Electrochemistry Communications, 2019 - Elsevier
Our previous study shows that the activity of the cathodic reaction (oxygen reduction
reaction: ORR) of fuel cells is increased markedly by the adsorption of alkyl amines on a well …
reaction: ORR) of fuel cells is increased markedly by the adsorption of alkyl amines on a well …
Deciphering the infrared spectrum of the protonated water pentamer and the hybrid Eigen–Zundel cation
Traditionally, infrared band assignment for the protonated water clusters, such as H+ (H2O)
5, is based on their lowest energy isomer. Recent experiments extend the observation …
5, is based on their lowest energy isomer. Recent experiments extend the observation …
Proton transfer through hydrogen bonds in two-dimensional water layers: A theoretical study based on ab initio and quantum-classical simulations
The dynamics of proton transfer (PT) through hydrogen bonds in a two-dimensional water
layer confined between two graphene sheets at room temperature are investigated through …
layer confined between two graphene sheets at room temperature are investigated through …
Revisit the landscape of protonated water clusters H+ (H2O) n with n= 10–17: An ab initio global search
R Shi, K Li, Y Su, L Tang, X Huang, L Sai… - The Journal of chemical …, 2018 - pubs.aip.org
Using a genetic algorithm incorporated with density functional theory, we explore the ground
state structures of protonated water clusters H+(H 2 O) n with n= 10–17. Then we re-optimize …
state structures of protonated water clusters H+(H 2 O) n with n= 10–17. Then we re-optimize …
Hydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies
We have investigated the hydration structure and dynamics of OH−(H2O) n clusters (n= 4, 8,
16 and 20) by means of quantum chemical and ab initio molecular dynamics calculations …
16 and 20) by means of quantum chemical and ab initio molecular dynamics calculations …