Investigation of Some Nano Structures as an Absorbent for Sarin: A DFT Study

Sarin originally was developed in 1938 in Germany as a pesticide; until in 1939 Germanarmy to the chemical warfare section ordered that it be brought into mass production for wartimeuse. Also, sarin was used in the deadly attacks of the Iran-Iraq war[1]. On the other hand, thepotential of carbon-based materials that can be achieved through tailor-designed pore and surfaceproperties has introduced them as attractive materials in catalytic applications. Carbonaceousmaterials in the form of activate, Carbon Nano Tube (CNT)[2] and Graphene[3] have been used inmaterial delivery systems. At the present theoretical study, DFT calculations were performed forelucidating the reaction, absorption energy and the quantum molecular descriptors includingelectronic chemical potential (μ), chemical hardness (ɳ), homo, lumo, band gap energy(Eg)[4]and finding the most active Nano structure for absorption sarin gas. We want to predictinteraction between some Nano particles and sarin have been studied with DFT using B3LYPmethod and 6-31G basis set. According to our DFT analysis, the most active Nano structure for absorption sarin gas,CNT followed by Graphene. The higher activity of CNT toward sarin selective absorption can beattributed to this capability in sarin dissociation. Also, Based on the obtained quantum moleculardescriptors, the proposed nano particles shows a good selectivity for absorption sarin. Forexample, from Eg calculations, it can be seen that energy band gap are decreased in the order:C60-sarin> CNT-sarin> Graphene-sarin. Decrease of Eg, promise more stable compound. So sarinbeside the Graphene can act as a better electron donor. Finally it is predicted that the Nanoparticles can be implemented as a novel structure for sarin gas delivery applications.

کلیدواژه ها:

Sarin ، DFT ، Nano particles ، Chemical warfare