A Comprehensive Study of Oxide Skin Formation on the Surface of Dichalcogenides and Its Effect on Sensing Properties
Shongalova A. Boukhvalov D.W. Serikkanov A.S. Chuchvaga N.A.
September 2025Multidisciplinary Digital Publishing Institute (MDPI)
Coatings
2025#15Issue 9
This study systematically investigates the structural stability and surface chemical behavior of selected transition metal dichalcogenides (AX2, where A = V, Mo, Pt; X = S, Se, Te) in both 1T and 2H phases. We evaluate surface chemical stability by computing the energetics of oxygen molecule adsorption and subsequent decomposition, simulating the formation of an AO2 surface dioxide monolayer across all compounds. Additionally, the impact of surface oxidation on NO2 sensing performance under varying temperatures and analyte concentrations is examined. Our findings emphasize the critical role of surface oxidation and oxygen competition in accurately predicting and understanding the chemical properties of these materials.
DFT , dichalcogenides , gas sensing , oxidation , structural phases , surface engineering
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Institute of Physics and Technology, Satbayev University, Ibragimov Str. 11, Almaty, 050032, Kazakhstan
Institute of Materials Physics and Chemistry, College of Science, Nanjing Forestry University, Nanjing, 210037, China
National Academy of Sciences of the Republic of Kazakhstan Under the President of the Republic of Kazakhstan, Shevchenko Str. 28, Almaty, 050010, Kazakhstan
Institute of Physics and Technology
Institute of Materials Physics and Chemistry
National Academy of Sciences of the Republic of Kazakhstan Under the President of the Republic of Kazakhstan
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