A theoretical study of atmospheric pollutant NO₂ on as-doped monolayer WS₂ based on DFT method

For the relevant properties of pristine and doped (Si, P, Se, Te, As) monolayer WS₂ before and after the adsorption of CO, CO₂, N₂, NO, NO₂ and O₂, density functional theory (DFT) calculations are made. Calculation results reveal that the monolayer WS₂ doped with P and As atoms...

SlimML: Removing Non- critical Input Data in Large-scale Iterative Machine Learning

The core of many large-scale machine learning (ML) applications, such as neural networks (NN), support vector machine (SVM), and convolutional neural network (CNN), is the training algorithm that iteratively updates model parameters by processing massive datasets. From a plethora of studies aiming at accelerating ML, being data...

Effect of Nano-SnS and Nano-MoS₂ on the corrosion protection performance of the polyvinylbutyral and zinc-rich polyvinylbutyral coatings

In this paper, four composite coatings of nano-SnS/polyvinylbutyral (PVB), nano-MoS₂/PVB, nano-SnS-Zn/PVB, and nano-MoS₂-Zn/PVB were prepared, and their anti-corrosion mechanism was analyzed by experimental and theoretical calculations. The results of the electrochemical experiments show that the effect of nano-MoS<sub>2...

Germanene on single-layer ZnSe substrate: Novel electronic and optical properties

In this work, the structural, electronic and optical properties of germanene and ZnSe substrate nanocomposites have been investigated using first-principles calculations. We found that the large direct-gap ZnSe semiconductors and zero-gap germanene form a typical orbital hybridization heterostructure with a strong binding energy, which shows...