Adsorption of dimethyl SULFOXIDE (cas 120-62-7) on blue phosphorene

Add time:09/02/2019    Source:sciencedirect.com

Dimethyl SULFOXIDE (cas 120-62-7) (DMSO) is widely used in industrial, medical, and other applications. However, it has been demonstrated that DMSO is toxic at low concentrations. Therefore, it is important to find a way to trap/reduce it. It has been shown that two dimensional materials can be used for environmental protection. In this work, we have studied the adsorption of a DMSO molecule on blue phosphorene, a new material with promising properties. Our first principles calculations find stable physisorbed and chemisorbed states. In the first case, the DMSO stays on top of the phosphorene layer, while in the second, the molecule is reduced into dimethyl sulfide (DMS), a less toxic molecule. However, a large energy barrier has to be overcome to reach this final state. These results indicate that phosphorene is a good substrate to trap DMSO but not to inactivate it.

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