Tailoring TiO2 finite nanotubes: Doping-induced modulation of electronic, optical, and hydrogen storage properties
In this study, we employ density functional theory calculations to investigate the properties of
finite single walled TiO 2 finite nanotubes (TiO 2 NTs). The constructed nanotubes …
finite single walled TiO 2 finite nanotubes (TiO 2 NTs). The constructed nanotubes …
[HTML][HTML] Electronic and gas sensing properties of ultrathin TiO2 quantum dots: a first-principles study
Clean air is essential for a sustainable and healthy human settlement. Hazardous gases
produced by industry ruin the air quality, thus it is crucial to find efficient treatment methods …
produced by industry ruin the air quality, thus it is crucial to find efficient treatment methods …
Unveiling favorable synergy of tubules-like NiMoSe2 with defect-rich borocarbonitride over graphene or MXene for efficient hydrogen evolution reaction …
Hydrogen generation through water splitting has emerged as a promising avenue for green
hydrogen fuel production. In this study, we introduce a novel strategy for enhancing …
hydrogen fuel production. In this study, we introduce a novel strategy for enhancing …
Electronic and optical properties of finite gallium sulfide nano ribbons: A first-principles study
The electronic and optical properties of finite GaS nanoribbons are investigated using
density functional theory calculations. The effect of size, edge termination, and chemical …
density functional theory calculations. The effect of size, edge termination, and chemical …
MXenes quantum dots for efficient pesticide adsorbents: A first principal study of the adsorption capability
In the quest for environmental preservation, illness prevention, and food safety, the
development of highly sensitive pesticide sensors is crucial. This study delves into the …
development of highly sensitive pesticide sensors is crucial. This study delves into the …
Interfacial Charge Transfer Effects of MoS2/α-Fe2O3 Nano-Heterojunction and Efficient Photocatalytic Hydrogen Evolution under Visible-Light Irradiation
TM Tien, EL Chen - Nanomaterials, 2023 - mdpi.com
Researchers have made efforts to develop high-productivity photocatalysts for photocatalytic
hydrogen production to reduce the problem of a lack of energy. Bulk semiconductor …
hydrogen production to reduce the problem of a lack of energy. Bulk semiconductor …
GeSe nanoclusters as potential drug delivery agent for anti-cancer drugs: First-principles study
For effective drug delivery, a drug carrier that is biocompatible, antitoxic, and appropriate for
drug loading/release is required. Here, GeSe nanoclusters are investigated as potential …
drug loading/release is required. Here, GeSe nanoclusters are investigated as potential …
Promising sensors for pharmaceutical pollutant adsorption using Clar's goblet-based 2D membranes
This study focuses on the design of new 2D membranes from connected Clar's Goblet as a
potential sensor for pharmaceutical pollutants, specifically the painkiller drugs aspirin …
potential sensor for pharmaceutical pollutants, specifically the painkiller drugs aspirin …
Magnetic properties of laterally connected super-zethrene chains: Insights from spin-polarized calculations
This study investigates the optimized molecular structures, stability, electronic, optical, and
transport properties of super-zethrene (SZ) chains connected by C-atoms. Through …
transport properties of super-zethrene (SZ) chains connected by C-atoms. Through …
Investigating adsorption characteristics and electronic properties of Clar's Goblet and beyond
MAS Sakr, H Abdelsalam, NH Teleb… - Chemical Physics …, 2024 - Elsevier
Our study explores the structural diversity and stability of Clar's Goblets (CG) derivatives,
nCG-mC, analyzing dihedral angles and bond lengths to reveal various planar and non …
nCG-mC, analyzing dihedral angles and bond lengths to reveal various planar and non …