Atomic insights into the interaction of N2, CO2, NH3, NO, and NO2 gas molecules with Zn2(V, Nb, Ta)N3 ternary nitride monolayers

Kistanov, Andrey A.

doi:10.1039/d4cp01225a

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp01225a

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Atomic insights into the interaction of N₂, CO₂, NH₃, NO, and NO₂ gas molecules with Zn₂(V, Nb, Ta)N₃ ternary nitride monolayers

Andrey A. Kistanov

Abstract: The search for promising carrier blocking layer materials with high stability, including resistance to surface inhibition by environmental molecules that cause a drop of carrier mobility, is critical for the...

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

Mukhametov,

Samikov,

Korznikova

et al. 2024

Molecules

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

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

Mukhametov,

Samikov,

Korznikova

et al. 2024

Molecules

View full text Add to dashboard Cite

show abstract

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Atomic insights into the interaction of N₂, CO₂, NH₃, NO, and NO₂ gas molecules with Zn₂(V, Nb, Ta)N₃ ternary nitride monolayers

Abstract: The search for promising carrier blocking layer materials with high stability, including resistance to surface inhibition by environmental molecules that cause a drop of carrier mobility, is critical for the...

Cited by 1 publication

References 107 publications

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

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

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