Ab initio simulations of water/metal interfaces

A Groß, S Sakong - Chemical reviews, 2022 - ACS Publications
Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …

Dynamic Reaction Mechanism of P–N-Switched H2-Sensing Performance on a Pt-Decorated TiO2 Surface

X Zhou, T Tao, Y Bao, X Xia, K Homewood… - … Applied Materials & …, 2021 - ACS Publications
Pt decoration is known to be one of the most promising strategies to enhance the
performance of TiO2 hydrogen gas sensors, while the effect of Pt-decorating concentration …

Ag (111) and its doped surfaces for heavy metal atoms removal from wastewater: DFT calculation analysis

Z Zhang, B Li, X Zhou - Journal of Water Process Engineering, 2023 - Elsevier
Some toxic and harmful water pollutants like Cd, Cr, Pb and other heavy metals are
inevitably produced during daily industrial and agricultural productions. In the context of …

Adsorption behaviors of SF6 decomposition gas on Ni-doped ZIF-8: A first-principles study

S Li, X Wei, S Zhu, Q Zhou, Y Gui - Vacuum, 2021 - Elsevier
The detection of toxic gas decomposition in gas insulated switchgear is an important
technology to predict and judge equipment failure. In this paper, the adsorption model is …

Design and Realization of Visual and Contact‐Type Fast Charging Power Source

Y Huang, F Yu, X Yang, L Wang… - Chemistry–A European …, 2024 - Wiley Online Library
Charging power supplies with both fast and visualization functions have a wide range of
applications in the information and new energy industries. In this paper, the visualized and …

High local oxygen coverage causes initial oxidation of UN (001) surface

F Liu, X Ding, J Sun - Journal of Nuclear Materials, 2023 - Elsevier
Uranium mononitride (UN) is a promising nuclear fuel, however, during its storage and
operation, the surface oxidation or the initial corrosion of UN always takes place. The limited …

Theoretical Study of an almost Barrier-Free Water Dissociation on a Platinum (111) Surface Alloyed with Ruthenium and Molybdenum

WT Cahyanto, S Zulaehah, W Widanarto… - ACS …, 2021 - ACS Publications
A theoretical study based on density functional theory for H2O dissociation on the metal
surface of Pt (111) alloyed simultaneously with Ru and Mo was performed. The …

Ab initio simulations of water/metal surfaces

A Groß, S Sakong - 2021 - oparu.uni-ulm.de
Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors or corrosion, just …

Calculations of the Potential Energy Surface for a Water Molecule Dissociation on the Pt (111) Surface

S Zulaehah, DNW Dinasty, AAB Padama… - … on Mathematics and …, 2022 - atlantis-press.com
We present a density functional theory (DFT) study of the dissociation pathway of monomeric
H 2 O into adsorbed hydroxyl (OH ads) and hydrogen (H ads) on the Pt (111) surface. Here …