Transition Metal (Cu, Pd, and Ag)-Modified NbSC Monolayer for Highly Efficient Catechol Sensing: A First-Principles Investigation.

Motivated by recent advancements and the escalating application of two-dimensional (2D) gas or molecule sensors, this study explores the potential of the 2D NbSC monolayer for detecting biomolecule catechol (), whose excess concentration is highly dangerous to living beings. We use first-principles density functional theory (DFT) calculations to assess the Cc sensing performance of pure and transition metal (TM = Cu, Pd, Ag)-modified NbSC monolayers. The NbSC monolayer belonging to the new class of synthesized 2D materials, TM carbo-chalcogenides (TMCC), combines distinctive properties from both TM dichalcogenides and TM carbides and exhibits physisorption (-0.

Catechol Sensing Performance of Pd-Functionalized Two-Dimensional Polyaramid: A DFT Investigation.

Catechol (Cc) molecule adsorption on a pristine and transition metal (TMs = Sc, Pd, and Cu)-functionalized two-dimensional polyaramid (2DPA) monolayer is systematically studied by the first-principles density functional theory method. The weak physisorption (-0.29 eV) and charge transfer of the Cc molecule with p-2DPA result in a very quick recovery time (150 μs), hindering the Cc sensing capability of p-2DPA.

Influence of vacancy defects on 2D BeNmonolayer for NHadsorption: a density functional theory investigation.

Two-dimensional materials have attracted a great deal of interest in developing nanodevices for gas-sensing applications over the years. The 2D BeNmonolayer, a recently synthesized single-layered Dirac semimetal, has the potential to function as a gas sensor. This study analyzes the NHsensing capacity of the pristine and vacancy-induced BeNmonolayers using first-principles density functional theory (DFT) calculations.

Metal-decorated γ-graphyne as a drug transporting agent for the mercaptopurine chemotherapy drug: a DFT study.

In recent years, carbon-based two-dimensional (2D) materials have gained popularity as the carriers of various anticancer therapy drugs, which could reduce the crucial side effects by directly applying the drugs to the intended tumor cells. In this study, through first-principles density functional theory simulations, we have investigated the adsorption properties of a famous cancer chemotherapy drug called mercaptopurine (MC) on a 2D γ-graphyne (GYN) monolayer. Analyzing the geometric and electronic properties, we can summarize that the MC interaction with the pristine GYN is weak, with a small adsorption energy of -0.

Catechol sensor based on pristine and transition metal embedded holey graphyne: a first-principles density functional theory study.

To develop a highly sensitive and selective biosensor for detecting noxious biomolecules from the environment, we examined catechol (Cc) adsorption in pristine and transition metal (TM = Sc, Cu, and Pd) embedded 2D holey graphyne (hGY) monolayers using the first-principles density functional theory method. The interaction between Cc and the pristine hGY is purely weak, and hence the response of the sensing device will be difficult to detect. Therefore, the TM doping strategy is adopted to improve the sensitivity.