First-Principles Studies of Ethylene Oxide Adsorption on Pristine and Doped Graphenes

The adsorption interactions between ethylene oxide molecule (EO) and pristine graphene (PG), silicon- (SiG), aluminum- (AlG), and boron-doped graphene (BG) were studied using density functional theory (DFT) calculations to examine the potential applicability of the doped graphenes as EO gas sensors....

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Veröffentlicht in:	Russian Journal of Physical Chemistry A 2022-12, Vol.96 (13), p.2982-2991
1. Verfasser:	Afshari, Tooba
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Aluminum Charge transfer Chemical potential Chemical sensors Chemistry Chemistry and Materials Science Density functional theory Energy gap Ethylene oxide First principles Gas sensors Graphene Mathematical analysis Physical Chemistry Physical Chemistry of Surface Phenomena Silicon Softness
Online-Zugang:	Volltext
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