A first-principles investigation of various gas (CO, H2O, NO, and O2) absorptions on a WS2 monolayer: stability and electronic properties

Using first-principles calculations, we investigate the interactions between a WS2 monolayer and several gas molecules (CO, H2O, NO, and O2). Different sets of calculations are performed based on generalized-gradient approximations (GGAs) and GGA + U ( eV) calculations with D2 dispersion corrections...

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Veröffentlicht in:	Journal of physics. Condensed matter 2015-08, Vol.27 (30), p.305005-305005
Hauptverfasser:	Bui, Viet Q, Pham, Tan-Tien, Le, Duy A, Thi, Cao Minh, Le, Hung M
Format:	Artikel
Sprache:	eng
Schlagworte:	DFT gas adsorption
Online-Zugang:	Volltext
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