First-principles study of WS2 monolayer decorated with noble metals (Pt, Rh, Ir) as the promising candidates to detect nitrogenous poisonous gases

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: unknown, P. 105363 - 105363

Published: Oct. 1, 2024

Language: Английский

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Density Functional Theory-Based Indicators to Estimate the Corrosion Potentials of Zinc Alloys in Chlorine-, Oxidizing-, and Sulfur-Harsh Environments

Molecules, Journal Year: 2024, Volume and Issue: 29(16), P. 3790 - 3790

Published: Aug. 10, 2024

Nowadays, biodegradable metals and alloys, as well their corrosion behavior, are of particular interest. The process alloys under various harsh conditions can be studied via the investigation atom adsorption on metal surfaces. This performed using density functional theory-based simulations. Importantly, comprehensive analytical data obtained in simulations including parameters such energy, amount charge transferred, atomic coordinates, etc., utilized machine learning models to predict ability, catalytic activity, alloys. In this work, indicators Zn surfaces Cl-, S-, O-rich environments collected. A dataset containing height, partial states, work function values, electronic charges individual atoms is presented. addition, based these descriptors, it found that a Cl-rich environment less harmful for different compared an environment, more S-rich environment.

Language: Английский

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Atomic-scale study of lattice distortion and oxygen-rich environment impact on the surface degradation dynamics of zinc-based alloys

Computational Materials Science, Journal Year: 2025, Volume and Issue: 252, P. 113797 - 113797

Published: March 3, 2025

Language: Английский

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Ternary Nitride Zn2VN3, Zn2NbN3, and Zn2TaN3 Monolayers: Atomic-Scale Understanding of Structural Integrity against Point Defects and Environmental Molecules

Surfaces and Interfaces, Journal Year: 2025, Volume and Issue: unknown, P. 106411 - 106411

Published: April 1, 2025

Language: Английский

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Density functional theory based characterization of point defects in two-dimensional Zn2(V,Nb,Ta)N3 ternary nitrides

Computational Materials Science, Journal Year: 2024, Volume and Issue: 246, P. 113356 - 113356

Published: Sept. 10, 2024

Language: Английский

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Chemical activity and charge carrier transport in Zn2(V,Nb,Ta)N3 monolayers

Procedia Structural Integrity, Journal Year: 2024, Volume and Issue: 65, P. 295 - 301

Published: Jan. 1, 2024

Language: Английский

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