Binding of Organophosphorus Nerve Agents and Their Simulants to Metal Salts.
coordination interactions
density functional theory
gas sensor
liquid crystals
nerve agents
optical materials
Journal
ACS applied materials & interfaces
ISSN: 1944-8252
Titre abrégé: ACS Appl Mater Interfaces
Pays: United States
ID NLM: 101504991
Informations de publication
Date de publication:
08 Jul 2020
08 Jul 2020
Historique:
pubmed:
9
6
2020
medline:
9
6
2020
entrez:
9
6
2020
Statut:
ppublish
Résumé
Nerve agents (NAs) pose a great threat to society because they are easy to produce and are deadly in nature, which makes developing methods to detect, adsorb, and destroy them crucial. To enable the development of these methods, we report the use of first principles electronic structure calculations to understand the binding properties of NAs and NA simulants on metal salt surfaces. We report calculated Gibbs free binding energies (
Identifiants
pubmed: 32506901
doi: 10.1021/acsami.0c05777
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM