Gas Adsorption on the Co2Te3 Monolayer: Density Functional Theory Study
T. N. Kobernik
1
,
Alexey Kartsev
1, 2, 3
Тип публикации: Journal Article
Дата публикации: 2024-11-29
scimago Q1
wos Q1
БС1
SJR: 1.394
CiteScore: 8.7
Impact factor: 4.6
ISSN: 19487185
PubMed ID:
39610290
Краткое описание
We report a numerical investigation of the chemical adsorption of acetone and carbon dioxide gases by a cobalt telluride (III) 2D layer. Calculations were performed using first principles calculations within the density functional theory to evaluate the adsorbed gas impact on the material’s conductivity. The adsorption of carbon dioxide was found to significantly affect the Co2Te3 monolayer electronic structure and its electrical conductivity, which is not observed in the case of acetone. This letter demonstrates that the calculated bond formation energy for carbon dioxide is approximately 2 times higher than that for the acetone. It proved that the quasi-2D cobalt telluride (III) could be introduced as a selective electrochemical sensor for carbon dioxide in quick medical diagnoses and other technological applications.
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Kobernik T. N. et al. Gas Adsorption on the Co2Te3 Monolayer: Density Functional Theory Study // Journal of Physical Chemistry Letters. 2024. Vol. 15. No. 49. pp. 12151-12155.
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Kobernik T. N., Kartsev A. Gas Adsorption on the Co2Te3 Monolayer: Density Functional Theory Study // Journal of Physical Chemistry Letters. 2024. Vol. 15. No. 49. pp. 12151-12155.
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TY - JOUR
DO - 10.1021/acs.jpclett.4c02897
UR - https://pubs.acs.org/doi/10.1021/acs.jpclett.4c02897
TI - Gas Adsorption on the Co2Te3 Monolayer: Density Functional Theory Study
T2 - Journal of Physical Chemistry Letters
AU - Kobernik, T. N.
AU - Kartsev, Alexey
PY - 2024
DA - 2024/11/29
PB - American Chemical Society (ACS)
SP - 12151-12155
IS - 49
VL - 15
PMID - 39610290
SN - 1948-7185
ER -
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@article{2024_Kobernik,
author = {T. N. Kobernik and Alexey Kartsev},
title = {Gas Adsorption on the Co2Te3 Monolayer: Density Functional Theory Study},
journal = {Journal of Physical Chemistry Letters},
year = {2024},
volume = {15},
publisher = {American Chemical Society (ACS)},
month = {nov},
url = {https://pubs.acs.org/doi/10.1021/acs.jpclett.4c02897},
number = {49},
pages = {12151--12155},
doi = {10.1021/acs.jpclett.4c02897}
}
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Kobernik, T. N., et al. “Gas Adsorption on the Co2Te3 Monolayer: Density Functional Theory Study.” Journal of Physical Chemistry Letters, vol. 15, no. 49, Nov. 2024, pp. 12151-12155. https://pubs.acs.org/doi/10.1021/acs.jpclett.4c02897.
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