Abstract:The efficient detection and removal of noxious chemicals are essential for human health and environmental security. Here, we have explored the sensitivity and selectivity of an AlP nanosheet (AlPNS) toward toxic phosgene (Ph), thiophosgene (ThP), and formaldehyde (FD) gases, using density functional theory simulations. The interaction is interpreted by considering the optimized geometries, adsorption energies, natural bond orbital, frontier molecular orbital, and molecular descriptors analyses. The adsorption … Show more
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