Abstract
Sarin, isopropyl methylphosphonofluoridate (C4H10O2FP), is a highly toxic nerve agent that can paralyze the central nervous system of human. The use of advanced materials with high adsorption capacity and easy regeneration for adsorbing sarin is an effective strategy to remove sarin. In the present work, we investigate sarin adsorption on TM-doped CNT(TM-CNT) by using DFT method (TM=Co, Cu, Cr, Fe, Mn, Ni, Zr). It is found that TM-CNT has a strong adsorption capacity for sarin molecule with the adsorption energy ranging from -1.55 to 2.11 eV. More important, the interaction between sarin molecule and adsorbent can be changed by applying an external electric field. When the added electric field is -0.005 a.u, adsorption energy became positive and sarin can release from the substrate easily. In addition, the adsorption of sarin changes the optical properties of the substrate obviously, which makes TM-CNT a promising candidate to detect sarin in the environment.
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