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Theoretical Study of ZnS Monolayer Adsorption Behavior for CO and HF Gas Molecules

[Image: see text] Adsorption of carbon monoxide (CO) and hydrogen fluoride (HF) gas molecules on a ZnS monolayer with weak van der Waals interactions is studied using the DFT + U method. From our calculation, the ZnS monolayer shows chemisorption with CO (E(ads) = −0.96 eV) and HF (E(ads) = −0.86 eV...

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Detalles Bibliográficos
Autores principales:	Chhana, Lalmuan, Lalroliana, Bernard, Tiwari, Ramesh Chandra, Chettri, Bhanu, Pachuau, Lalrinthara, Gurung, Shivraj, Vanchhawng, Lalmuanpuia, Rai, Dibya Prakash, Zuala, Lalhriat, Madaka, Ramakrishna
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9648164/ https://www.ncbi.nlm.nih.gov/pubmed/36385877 http://dx.doi.org/10.1021/acsomega.2c05064

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