Adsorption and sensor applications of C2N surface for G-series and mustard series chemical warfare agents

Adsorption of toxic chemical warfare agents (tabun (GA), sarin (GB), soman (GD), cyclosarin (GF), N-mustard (NM), S-mustard (SM) on carbon nitride (C2N) surface is explored by employing density functional theory and molecular dynamics simulations. Interaction energy, SAPT0, NCI and QTAIM analyses re...

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Veröffentlicht in:	Microporous and mesoporous materials 2021-04, Vol.317, p.110984, Article 110984
Hauptverfasser:	Yar, Muhammad, Ahsan, Faiza, Gulzar, Adnan, Ayub, Khurshid
Format:	Artikel
Sprache:	eng
Schlagworte:	C2N surface Chemistry Chemistry, Applied Chemistry, Physical DFT EDD FMO Materials Science Materials Science, Multidisciplinary MD simulations N-mustard Nanoscience & Nanotechnology Physical Sciences Recovery time Science & Technology Science & Technology - Other Topics Technology
Online-Zugang:	Volltext
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